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 recombinant human 15-lipoxygenase by MBTH-DMAB method
- Assay organism: Homo sapiens
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cccc2ccc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL2088236
- Molecule type: Small molecule
- Molecular weight: 366.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 6.59
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15600; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2oc(=O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL2088235
- Molecule type: Small molecule
- Molecular weight: 366.5
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.44
- LogP: 6.59
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplatelet activity against dog platelet assessed as inhibition of ADP-induced whole blood aggregation by light transmission aggregometry
- Assay organism: Canis lupus familiaris
- Assay tissue: Blood
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
- Properties:
- ChEMBL ID: CHEMBL3318728
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.61
- LogP: 1.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 950; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
- Properties:
- ChEMBL ID: CHEMBL2165191
- Preferred name: AZD-6482
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 408.46
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 2.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Abl (unknown origin) using [gamma-33P]ATP after 30 mins by radiometric assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
- Properties:
- ChEMBL ID: CHEMBL2333603
- Molecule type: Small molecule
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.09
- LogP: 2.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 578; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
- Properties:
- ChEMBL ID: CHEMBL2333595
- Molecule type: Small molecule
- Molecular weight: 369.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.09
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of TNFalpha level in STZ-induced Wistar rat diabetic retinopathy model at 50 ug/eye administered intravitreally measured after 3 days by Western blot method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1=C[C@]2(C(C)(C)O)C[C@]3(OC2=O)[C@@H](C)CC[C@@H]13
- Properties:
- ChEMBL ID: CHEMBL3357931
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.57

## 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: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
- Properties:
- ChEMBL ID: CHEMBL1504
- Preferred name: TRIAMCINOLONE ACETONIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 434.5
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 2.42
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to displace radiolabeled FTI from farnesyltransferase in cultured Ha-ras transformed RAT1 cells
- Assay cell type: Rat1
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CNCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc1c3c2
- Properties:
- ChEMBL ID: CHEMBL53183
- Molecule type: Small molecule
- Molecular weight: 423.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.18
- LogP: 3.81
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NCc1cncn1C2
- Properties:
- ChEMBL ID: CHEMBL299568
- Molecule type: Small molecule
- Molecular weight: 499.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.97
- LogP: 5.4
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCMV AD169 assessed as inhibition of viral infection in human MRC5 cells by RT-qPCR method
- Assay organism: Human betaherpesvirus 5
- Assay cell type: MRC5
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: CC(C)CC(O)(c1cccc(C(F)(F)F)c1)c1nc(-n2ccc(NC(=O)c3cscn3)cc2=O)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL3808401
- Molecule type: Small molecule
- Molecular weight: 517.53
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.9
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.33

## 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 EC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(C)(O)c2nc(-n3ccc(NC(=O)c4cscn4)cc3=O)c[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3809367
- Molecule type: Small molecule
- Molecular weight: 421.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.9
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibition in hepatic microsomes isolated from cholesterol-fed rats
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cc(C(C)C)cc1C(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL159949
- Molecule type: Small molecule
- Molecular weight: 549.84
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 10.24
- Rotatable bonds: 18
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.11

## 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 IC50; relation =; value 56; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCOC(=O)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL161295
- Molecule type: Small molecule
- Molecular weight: 535.81
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 9.9
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 assessed as growth inhibition after 72 hrs by DAPI staining
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[N+]1=C2C=C(N/C=C/c3ccc(O)cc3)C(=O)c3[nH]cc(c32)CC1.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL541727
- Preferred name: MAKALUVAMINE L
- Molecule type: Small molecule
- Molecular weight: 433.39
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.26
- LogP: 1.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1C3=[N+](C)CC2.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2153158
- Preferred name: TSITSIKAMMAMINE C TRIFLUROACETATE
- Molecule type: Small molecule
- Molecular weight: 445.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.16
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HT-29 cells assessed as cell survival after 96 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@H](C)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3612414
- Molecule type: Small molecule
- Molecular weight: 482.75
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 7.63
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.28

## 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@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(Br)(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
- Properties:
- ChEMBL ID: CHEMBL3612404
- Molecule type: Small molecule
- Molecular weight: 626.51
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 8.48
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Geranylgeranyl pyrophosphate synthase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c(NC(P(=O)(O)O)P(=O)(O)O)nc(-c3cccc(C(=O)Nc4ccc(F)cc4)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL5425171
- Molecular weight: 536.35
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 199.79
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.19

## 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: O=C(Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4472025
- Molecule type: Unknown
- Molecular weight: 538.39
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 181.97
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat spinal DAAO using D-alanine as substrate assessed as pyruvate production incubated for 60 mins by microplate reader analysis
- Assay organism: Rattus norvegicus
- Target name: D-amino-acid oxidase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1c(Cl)cnc2nc(O)c(O)nc12
- Properties:
- ChEMBL ID: CHEMBL92084
- Molecule type: Small molecule
- Molecular weight: 211.61
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.13
- LogP: 1.4
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4160; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1c(F)cnc2[nH]c(=O)c(=O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3805642
- Molecule type: Small molecule
- Molecular weight: 195.15
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.61
- LogP: 0.06
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-2 ROD infected human MT4 cells assessed as inhibition in viral syncytium formation by MTT assay
- Assay organism: Human immunodeficiency virus 2
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL853
- Preferred name: ZALCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 211.22
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.37
- LogP: -0.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Synergistic cytotoxicity against human LY7 cells assessed as reduction in cell viability at 1 to 15 uM measured after 24 hrs in presence of bortezomib by cell-titer glo assay
- Assay organism: Homo sapiens
- Assay cell type: LY7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
- Properties:
- ChEMBL ID: CHEMBL3948730
- Preferred name: UMBRALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 571.56
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 109.06
- LogP: 6.66
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.24

## 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: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2216870
- Preferred name: IDELALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human LS 174T cells assessed as growth inhibition after 2 to 4 days
- Assay organism: Homo sapiens
- Assay cell type: LS174T
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL587615
- Molecule type: Small molecule
- Molecular weight: 381.21
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 6.25
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1cc(F)c(F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL2337773
- Molecule type: Small molecule
- Molecular weight: 366.29
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 5.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required for inhibition of cyclin-dependent kinase 5 was measured by scintillation proximity assay
- Target name: Cyclin-dependent kinase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2ncccc2c1)Nc1ncc(C2CCC2)s1
- Properties:
- ChEMBL ID: CHEMBL187015
- Molecule type: Small molecule
- Molecular weight: 324.41
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.91
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.74

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

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

## Query Molecule B
- Canonical SMILES: CC(=O)c1cnc(NC(=O)Cc2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL362369
- Molecule type: Small molecule
- Molecular weight: 260.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 2.53
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.12