jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human endogenous DPP4 in presence of 50% human serum
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL559477
- Molecule type: Small molecule
- Molecular weight: 564.34
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.33
- LogP: 3.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL562188
- Molecule type: Small molecule
- Molecular weight: 546.35
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 131.33
- LogP: 3.78
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against Vero cells at 25 ug/mL after 72 hrs by MTT assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC(C)C)C=C([C@H](O)c2ccc([N+](=O)[O-])cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL374837
- Molecule type: Small molecule
- Molecular weight: 379.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.2
- LogP: 1.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## 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: CCCCCCCCC[C@@H](O)C1=C[C@@H](OC(C)C)O[C@H](COC(=O)C(C)(C)C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL229371
- Molecule type: Small molecule
- Molecular weight: 428.61
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.51
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-937 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5277375
- Molecular weight: 478.3
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.64
- LogP: 2.57
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10590; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: CC(C)NC(=O)C(CCC(=O)O)NC(=O)Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL5281168
- Molecular weight: 340.81
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 95.5
- LogP: 1.76
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT8 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL2035439
- Molecule type: Small molecule
- Molecular weight: 414.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.27
- LogP: 5.76
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C1SC(=Cc2c3ccccc3nc3ccccc23)C(=O)N1Cc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL2035437
- Molecule type: Small molecule
- Molecular weight: 475.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 50.27
- LogP: 6.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HDAC in human MDA-MB-231 cells assessed as increase in acetylated H4 level at 1.25 to 5 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N4CCN(CCCCCCCC(=O)NO)CC4)c(F)cc2c3=O)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5192285
- Molecular weight: 698.28
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 123.04
- LogP: 4.55
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Inhibition; units %; comment Active

## 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: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDGFRbeta (unknown origin) transfected in mouse Ba/F3 cells assessed as reduction in cell viability incubated for 48 hrs by brightglo-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Platelet-derived growth factor receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cnn3c(N)c(-c4nccs4)c(OC4CCN(C)CC4)nc23)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4636995
- Molecule type: Unknown
- Molecular weight: 466.57
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 100.03
- LogP: 3.59
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: COC(=O)Nc1ccc(-c2c(OC3CCN(C)CC3)nc3c(-c4ccc(OC)c(OC)c4)cnn3c2N)cc1
- Properties:
- ChEMBL ID: CHEMBL4634073
- Molecule type: Unknown
- Molecular weight: 532.6
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 125.47
- LogP: 4.31
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of apolipoprotein E production in human CCF-STTG1 cells at 10 uM after 24 hrs by ELISA relative to vehicle-treated control
- Assay organism: Homo sapiens
- Assay cell type: CCF-STTG1
- Target name: CCF-STTG1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(c2ccccc2)(c2ccccc2)N2CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2086844
- Molecule type: Small molecule
- Molecular weight: 343.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)C(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL2086853
- Molecule type: Small molecule
- Molecular weight: 337.47
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MV4-11 cells
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCOCCOCCOCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
- Properties:
- ChEMBL ID: CHEMBL5266070
- Molecular weight: 946.03
- Heavy atoms: 69
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 259.05
- LogP: 5.3
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1240; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)COc1ccc(C3CCC(=O)NC3=O)cc1)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL5281214
- Molecular weight: 730.29
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 156.67
- LogP: 5.19
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Protein kinase C iota type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)nc1
- Properties:
- ChEMBL ID: CHEMBL4100408
- Preferred name: TP-024n
- Molecule type: Small molecule
- Molecular weight: 377.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.87
- LogP: 4.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.74

## 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 % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1nccc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)n1
- Properties:
- ChEMBL ID: CHEMBL4552354
- Preferred name: BI 3017
- Molecule type: Unknown
- Molecular weight: 407.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 125.99
- LogP: 1.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-LOX
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(Nc2ccccc2)[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL212364
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.35
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

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

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

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccc(O)cc12
- Properties:
- ChEMBL ID: CHEMBL212169
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.35
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Substrate activity at GLUT1 in human HeLaS3 cells assessed as cellular uptake at 30 uM after 7 hrs in presence of GLUT1 inhibitor WZB-117 under hypoxic condition by ICP-MS analysis
- Assay organism: Homo sapiens
- Target name: Solute carrier family 2, facilitated glucose transporter member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)OB([C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4289286
- Molecule type: Small molecule
- Molecular weight: 274.12
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 88.38
- LogP: -0.44
- Rotatable bonds: 2
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.59

## 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: N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL125582
- Molecule type: Small molecule
- Molecular weight: 209.01
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: -1.68
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ChoKalpha (unknown origin) by HTS assay
- Assay organism: Homo sapiens
- Target name: Choline kinase alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)nn1C
- Properties:
- ChEMBL ID: CHEMBL5075746
- Molecule type: Unknown
- Molecular weight: 388.86
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 116.54
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 111; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CN1CCc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2C1
- Properties:
- ChEMBL ID: CHEMBL5090932
- Molecule type: Unknown
- Molecular weight: 446.97
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 114.85
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 7.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for cytotoxic activity against A-549 human lung carcinoma (ATCC:CCL-185)
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(O)cc2c(c1C(=O)O)C(=O)C=C1[C@@]2(C)CC[C@@]2(C)C3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL165795
- Molecule type: Small molecule
- Molecular weight: 496.6
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.13
- LogP: 4.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20700; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)C2C1
- Properties:
- ChEMBL ID: CHEMBL165325
- Molecule type: Small molecule
- Molecular weight: 496.64
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 5.96
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition against horse liver alcohol dehydrogenase
- Assay organism: Equus caballus
- Target name: Alcohol dehydrogenase
- Target type: PROTEIN FAMILY
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CC(C)CC(N)=O
- Properties:
- ChEMBL ID: CHEMBL171066
- Preferred name: ISOVALERAMIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 101.15
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 43.09
- LogP: 0.52
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.54

## 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 Ki; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: [O-][S+]1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1207
- Preferred name: TETRAMETHYLENE SULFOXIDE
- Molecule type: Small molecule
- Molecular weight: 104.17
- Heavy atoms: 6
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 23.06
- LogP: 0.53
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(C(C#N)c2ccccc2)nc(SC(C)C)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL374286
- Molecule type: Small molecule
- Molecular weight: 299.4
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.54
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.69

## 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 1510; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
- Properties:
- ChEMBL ID: CHEMBL57
- Preferred name: NEVIRAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.12
- LogP: 2.65
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.05