jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to poly A-poly U RNA at compound to DNA molar ratio of 0.1 to 0.5 at pH 7 by circular dichroism
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: Cc1c2cc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
- Properties:
- ChEMBL ID: CHEMBL1210590
- Molecule type: Small molecule
- Molecular weight: 851.02
- Heavy atoms: 59
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 244.88
- LogP: 6.25
- Rotatable bonds: 12
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.03

## 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: Cc1c2cc(NC(=O)NCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C.O=S(=O)([O-])O.O=S(=O)([O-])O
- Properties:
- ChEMBL ID: CHEMBL1210589
- Molecule type: Small molecule
- Molecular weight: 808.94
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 244.88
- LogP: 5.08
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Selectivity index, ratio of IC50 for rat L6 cells to IC50 for chloroquine and pyrimethamine-resistant Plasmodium falciparum K1
- Assay cell type: L6
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Cn1cc2c3ccccc3nc-2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL502768
- Preferred name: ISOCRYPTOLEPINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 268.75
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: C[n+]1c2ccccc2cc2[n-]c3ccccc3c21.Cl
- Properties:
- ChEMBL ID: CHEMBL92129
- Preferred name: CRYPTOLEPINE HYDROCHLORIDE
- Molecule type: Small molecule
- Molecular weight: 268.75
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 17.98
- LogP: 3.35
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PNMT
- Target name: Phenylethanolamine N-methyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)CNC(CO)C2
- Properties:
- ChEMBL ID: CHEMBL175519
- Molecule type: Small molecule
- Molecular weight: 338.35
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 78.43
- LogP: 0.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Clc1ccc2c(c1Cl)CNCC2
- Properties:
- ChEMBL ID: CHEMBL287837
- Molecule type: Small molecule
- Molecular weight: 202.08
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 2.64
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells at 10 ug/ml
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]12OC[C@]34[C@H](CC(=O)[C@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)[C@@H]13)C[C@@H](C(C)=O)[C@](C)(CC(=O)O)[C@H]4[C@@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL500873
- Preferred name: BRUCEANIC ACID C
- Molecule type: Small molecule
- Molecular weight: 608.64
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 200.03
- LogP: 0.76
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.2

## 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: COC(=O)C[C@]1(C)[C@H]2[C@@H](O)[C@H](O)[C@]3(C(=O)OC)OC[C@@]24[C@H](CC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]34)C[C@H]1C(C)=O
- Properties:
- ChEMBL ID: CHEMBL455786
- Preferred name: BRUCEANIC ACID A METHYL ESTER
- Molecule type: Small molecule
- Molecular weight: 564.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 162.73
- LogP: 1.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cellular senescence in human LN229 cells assessed as increase in nuclear size at 10 uM incubated for 24 hrs by phase contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: LN-229
- Target name: LN-229
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCNCc1ccccn1)CCNCc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4575344
- Molecule type: Unknown
- Molecular weight: 299.42
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 1.29
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.65

## 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: c1ccc(CNCCN(CCNCc2ccccn2)Cc2ccc3ccccc3c2)nc1
- Properties:
- ChEMBL ID: CHEMBL4525323
- Molecule type: Unknown
- Molecular weight: 425.58
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 53.08
- LogP: 4.01
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MCF7 cells assessed as cell shrinkage by microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4788683
- Molecule type: Unknown
- Molecular weight: 564.48
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 135.69
- LogP: 6.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## 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=C(Nc1ccc([N+](=O)[O-])cc1)C(c1ccccc1)N(C(=O)c1ccccc1I)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4792262
- Molecule type: Unknown
- Molecular weight: 577.38
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 92.55
- LogP: 6.23
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to displace [3H]spiperone from human cloned Dopamine receptor D3 stably expressed in CHO cells.
- Assay cell type: CHO
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@@H]1CCn2c(C=O)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL97436
- Molecule type: Small molecule
- Molecular weight: 248.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 25.24
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCn2ccc(C)c2C1
- Properties:
- ChEMBL ID: CHEMBL97750
- Molecule type: Small molecule
- Molecular weight: 234.39
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.17
- LogP: 3.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Peptidase, Matrix Metalloproteinase-12 (MMP-12) Eurofins-Panlabs enzyme assay
- Assay organism: Homo sapiens
- Target name: Macrophage metalloelastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## 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 Inhibition; relation =; value -1; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL1800285
- Preferred name: MSD-M1PAM
- Molecule type: Small molecule
- Molecular weight: 388.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.7
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against very late antigen-4 (VLA-4) using VCAM-Ig ligand.
- Target name: Integrin alpha-4/beta-1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL345450
- Molecule type: Small molecule
- Molecular weight: 515.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.01
- LogP: 3.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.59; units nM; pChEMBL 9.23

## Query Molecule B
- Canonical SMILES: C[C@@]1(C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL422168
- Molecule type: Small molecule
- Molecular weight: 510.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 127.57
- LogP: 3.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human PC9 cells harboring FASN expression and EGFR delE746-A750 mutant assessed as increase in late apoptotic cells at 5 uM after 72 hrs by Annexin-V FITC/PI staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Oc1ccc(/C=C/c2ccc(OC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4575172
- Molecule type: Unknown
- Molecular weight: 516.46
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.09

## 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=C(Oc1ccc(/C=C/c2cccc(OC(=O)c3cc(O)c(O)c(O)c3)c2)cc1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4473570
- Molecule type: Unknown
- Molecular weight: 516.46
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 4.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.09

## 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 porcine brain GSK3alpha/beta using GS-1 as substrate
- Assay organism: Sus scrofa
- Target name: Glycogen synthase kinase-3
- Target type: PROTEIN FAMILY
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CCCOc1cccc2[nH]c3c(=O)oc4ccc(O)cc4c3c12
- Properties:
- ChEMBL ID: CHEMBL1944663
- Molecule type: Small molecule
- Molecular weight: 309.32
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.46
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: O=c1oc2ccc(O)cc2c2c1[nH]c1ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL1947110
- Molecule type: Small molecule
- Molecular weight: 267.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.46
- LogP: 2.84
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 esterase activity by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1276017
- Molecule type: Small molecule
- Molecular weight: 624.66
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 217.69
- LogP: 2.41
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 450; units nM; pChEMBL 6.35

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV 1 recombinant integrase
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 integrase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(=O)N1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C
- Properties:
- ChEMBL ID: CHEMBL1222459
- Molecule type: Small molecule
- Molecular weight: 436.87
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 2.01
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cn1c([C@@H]2C[C@H](F)CN2C2CC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
- Properties:
- ChEMBL ID: CHEMBL1223400
- Molecule type: Small molecule
- Molecular weight: 404.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.46
- LogP: 1.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Covalent binding
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of [3H]estradiol binding to Estrogen receptor alpha; '+' indicates increase in estradiol binding
- Assay organism: Ovis aries
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C[C@H](c3ccc(OCCCCCI)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1628136
- Molecule type: Small molecule
- Molecular weight: 560.52
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.22

## 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 Covalent binding; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL1627666
- Molecule type: Small molecule
- Molecular weight: 498.06
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as cell viability after 96 hrs by MTS reduction assay
- 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: CN(C)c1ccc(CN(CCCNCCCCN)C(=O)CCCCCCC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL258592
- Molecule type: Small molecule
- Molecular weight: 449.64
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.93
- LogP: 2.65
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38600; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.75