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] NECA from human recombinant A3 receptor expressed in HeLa cells incubated for 180 mins by radioligand binding competition assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)s1
- Properties:
- ChEMBL ID: CHEMBL5079363
- Molecule type: Unknown
- Molecular weight: 339.38
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.99
- LogP: 1.5
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2934; units nM; pChEMBL 5.53

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cnc(N)n3nc(-c4ccco4)nc23)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL5075422
- Molecule type: Unknown
- Molecular weight: 308.3
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.24
- LogP: 1.33
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ROS generation in human Jurkat cells at 1 uM measured after 2 hrs by DCFH-DA staining based flourescence assay relative to H2O2
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1
- Properties:
- ChEMBL ID: CHEMBL203695
- Molecule type: Small molecule
- Molecular weight: 393.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.79
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## 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: CC12CC34CC[C@H](OC(=O)c5ccc(NCc6cc(O)ccc6O)cc5)[C@@](C)(CCCOC(=O)c5ccc(NCc6cc(O)ccc6O)cc5)C3C(CC1C4)O2
- Properties:
- ChEMBL ID: CHEMBL4847376
- Molecule type: Unknown
- Molecular weight: 762.9
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 166.81
- LogP: 8.27
- Rotatable bonds: 13
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against ROS1-addicted human HCC78 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCC78
- Target name: HCC78
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4518092
- Molecule type: Unknown
- Molecular weight: 668.76
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 91.43
- LogP: 5.57
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.29

## 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 IC50; relation =; value 13720; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: COc1cc(N2CCN(C)CC2)ccc1Nc1cc(N2CCC[C@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4470581
- Molecule type: Unknown
- Molecular weight: 598.67
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 82.2
- LogP: 5.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed as reduction of iNOS level at 10 uM after 16 hrs by DC protein assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1[C@@H](O)C[C@H]2C[C@]3(CO)CCC(C)(C)[C@@H]3[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL513085
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.47
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.62

## 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: C=C1[C@H]2[C@@H](C[C@@H]1O)C[C@]1(C)CC[C@](C)(CO)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL457306
- Molecule type: Small molecule
- Molecular weight: 236.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Scavenging activity against hydroxide radical generation in rat PC12 cells assessed as cell survival by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(C2N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NNCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)Cc3c2[nH]c2ccccc32)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL235488
- Molecule type: Small molecule
- Molecular weight: 810.87
- Heavy atoms: 58
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 12
- TPSA: 331.44
- LogP: -0.95
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 90300; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: COc1cc(C2N[C@H](C(=O)NN(CCCNC(=N)N)CC(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)Cc3c2[nH]c2ccccc32)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL235499
- Molecule type: Small molecule
- Molecular weight: 810.87
- Heavy atoms: 58
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 322.65
- LogP: -1
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound at 150 uM after 30 mins by RP-HPLC analysis in the presence of pepsin
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1945675
- Molecule type: Protein
- Molecular weight: 2034.35
- Heavy atoms: 143
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 27
- TPSA: 691.09
- LogP: -5.31
- Rotatable bonds: 17
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL1945786
- Molecule type: Protein
- Molecular weight: 2333.69
- Heavy atoms: 165
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 31
- TPSA: 828.34
- LogP: -6.25
- Rotatable bonds: 48
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity constant measured against M2 muscarinic receptor in rat heart r
- Assay tissue: Heart
- Target name: Muscarinic acetylcholine receptor M2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL265256
- Preferred name: TRIPITRAMINE
- Molecule type: Small molecule
- Molecular weight: 1124.4
- Heavy atoms: 83
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 208.65
- LogP: 10.18
- Rotatable bonds: 29
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.29; units nM; pChEMBL 9.54

## Query Molecule B
- Canonical SMILES: CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL9967
- Preferred name: PIRENZEPINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.78
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged human FKBP52 expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C)CCC4)cc1
- Properties:
- ChEMBL ID: CHEMBL1322226
- Molecule type: Small molecule
- Molecular weight: 419.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.09
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CCOc1ccc2cc(C#N)c(SCC(=O)Nc3cccc(F)c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL5567729
- Molecular weight: 381.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of CDK1 protein expression in human MCF7 cells at 1 uM after 24 hrs by immunoblot 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(NCc1cn(Cc2ccc(F)cc2)nn1)c1cn2c(n1)sc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL4091351
- Molecule type: Small molecule
- Molecular weight: 406.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.11
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## 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: COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL9514
- Preferred name: NOCODAZOLE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 301.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.08
- LogP: 3.03
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Leukemic tumor cell line assessed as inhibition of cell growth measured at 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: Leukemic tumor cell line
- Target name: Leukemic tumor cell line
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL5190672
- Molecular weight: 515.96
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 121.06
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.21

## 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: O=C1CC(N2C(=O)/C(=C/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5200894
- Molecular weight: 534.4
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 100.83
- LogP: 4.9
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Flt1 expressed in baculovirus-Sf21 system
- Target name: Vascular endothelial growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nccc(/C=C/c2c(-c3ccccc3)nc3sccn23)n1
- Properties:
- ChEMBL ID: CHEMBL503074
- Molecule type: Small molecule
- Molecular weight: 361.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.18
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: Nc1cc(/C=C/c2c(-c3ccccc3)nc3sccn23)ncn1
- Properties:
- ChEMBL ID: CHEMBL502543
- Molecule type: Small molecule
- Molecular weight: 319.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.1
- LogP: 3.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as cell survival after 72 hrs by calcein-AM 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@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL521391
- Molecule type: Small molecule
- Molecular weight: 414.67
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 6.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40400; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](F)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL487270
- Molecule type: Small molecule
- Molecular weight: 450.68
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Potency
- Label type: binary
- Binary semantics: activity
- Target name: ATP-dependent DNA helicase Q1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1576140
- Molecule type: Small molecule
- Molecular weight: 368.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.13
- LogP: 2.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.29

## 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 Potency; value 3548.1; units nM; comment active

## Query Molecule B
- Canonical SMILES: CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL1591600
- Molecule type: Small molecule
- Molecular weight: 389.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.7
- LogP: 3.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by ITC assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1NCC(C)C(=O)N3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5076935
- Molecule type: Unknown
- Molecular weight: 422.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 3.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## 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 Kd; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
- Properties:
- ChEMBL ID: CHEMBL5076790
- Molecule type: Unknown
- Molecular weight: 422.53
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of rat L6 cells
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C(#Cc1ccc(OCc2ccccc2)cc1)C1=CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL261776
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47200; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: C1=C(Cc2ccc(-c3ccccc3)cc2)C2CCN1CC2
- Properties:
- ChEMBL ID: CHEMBL405590
- Molecule type: Small molecule
- Molecular weight: 275.4
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 4.51
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.69