jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Tested in vitro against HCMV AD-169 strain in MRC-5 cells; NA= not active at 100 uM
- 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@@H](Cn1cnc2c(O)nc(N)nc21)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL329605
- Molecule type: Small molecule
- Molecular weight: 317.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.61
- LogP: 0.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.54

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2ncn(C[C@H](CCF)OCP(=O)(O)O)c2n1
- Properties:
- ChEMBL ID: CHEMBL92671
- Molecule type: Small molecule
- Molecular weight: 335.23
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.61
- LogP: -0.01
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside assessed as release of p-nitrophenol after 5 mins by spectrophotometric analysis
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc2oc(=O)c(C(c3cccc([N+](=O)[O-])c3)c3c(O)c4cc(C)ccc4oc3=O)c(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3264732
- Molecule type: Small molecule
- Molecular weight: 485.45
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 144.02
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67960; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: COc1ccc(C(c2c(O)c3cc(Cl)ccc3oc2=O)c2c(O)c3cc(Cl)ccc3oc2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3264729
- Molecule type: Small molecule
- Molecular weight: 541.34
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.34
- LogP: 5.81
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand in CHO cells (sc)
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL63449
- Molecule type: Small molecule
- Molecular weight: 312.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
- Properties:
- ChEMBL ID: CHEMBL65274
- Molecule type: Small molecule
- Molecular weight: 312.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.1
- LogP: 4.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of human plasma renin.
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCNC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL288411
- Molecule type: Small molecule
- Molecular weight: 640.78
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 183.77
- LogP: 2.89
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: CN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL288272
- Molecule type: Small molecule
- Molecular weight: 640.78
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 174.98
- LogP: 2.84
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protection of MT-4 cells against the cytopathic effect of HIV-2 (8 days)
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](Cn1nc2nc(N)nc(O)c2n1)OCP(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL132576
- Molecule type: Small molecule
- Molecular weight: 304.2
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 169.5
- LogP: -0.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 73000; units nM; pChEMBL 4.14

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2CCOCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL223737
- Preferred name: GS-438
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 289.19
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 156.35
- LogP: -1.15
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for antimalarial activity against human epidermoid carcinoma KB 3-1
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: KB 3-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCC[C@]1(OC)CC[C@@H](CC(=O)OC)OO1
- Properties:
- ChEMBL ID: CHEMBL351057
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 4.14
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4400; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CCCCC[C@]1(OC)CC[C@@H](CC(=O)OC)OO1
- Properties:
- ChEMBL ID: CHEMBL163546
- Molecule type: Small molecule
- Molecular weight: 260.33
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 53.99
- LogP: 2.58
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction in liver TC level in C57BL/6J mouse at 30 nmol/kg, sc administered for 21 days
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5405257
- Molecular weight: 3751.26
- Heavy atoms: 266
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 49
- TPSA: 1513.76
- LogP: -10.16
- Rotatable bonds: 130
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5218881
- Molecular weight: 4646.16
- Heavy atoms: 329
- Hydrogen bond donors: 67
- Hydrogen bond acceptors: 66
- TPSA: 1979.42
- LogP: -21.42
- Rotatable bonds: 155
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at wild type guinea pig NK3 receptor expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
- Assay organism: Cavia porcellus
- Assay cell type: HEK293
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL567198
- Molecule type: Small molecule
- Molecular weight: 538.95
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 5.9
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 23.99; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL10188
- Preferred name: TALNETANT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 382.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.22
- LogP: 5.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human RVH-421 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: RVH-421
- Target name: RVH-421
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL191384
- Molecule type: Small molecule
- Molecular weight: 372.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.52
- LogP: 3.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9771.35; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
- Properties:
- ChEMBL ID: CHEMBL1879463
- Preferred name: DACTOLISIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 469.55
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.5
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticancer activity against human A549 cells assessed as decrease in viable cells at cytotoxic IC50 level after 48 hrs by phase contrast microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)C2(Cn3nncc3CO2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3616541
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 1.07
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.78

## 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=C1N(Cc2ccc(Br)cc2)c2ccc(Br)cc2C12Cn1nncc1CO2
- Properties:
- ChEMBL ID: CHEMBL3616548
- Molecule type: Small molecule
- Molecular weight: 490.16
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thyroid hormone receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=Cc1cc(NC(=O)C(=O)OCC)cc(C=C)c1Oc1ccc2[nH]cc(C(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL183000
- Molecule type: Small molecule
- Molecular weight: 418.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.42
- LogP: 5.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7.8; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL183057
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.42
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HIV-1 integrase strand transfer activity
- 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)N1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL563628
- Molecule type: Small molecule
- Molecular weight: 374.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.39
- LogP: 1.23
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
- Properties:
- ChEMBL ID: CHEMBL254316
- Preferred name: RALTEGRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 444.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 152.24
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Aedes albopictus NIAS-AeAl-2 cells assessed as reduction in cell viability
- Assay organism: Aedes albopictus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(F)c(F)c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4634471
- Molecule type: Unknown
- Molecular weight: 362.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(C(F)(F)F)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4644971
- Molecule type: Unknown
- Molecular weight: 394.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Z'-LITE biochemical assay: IC50 against Abelson kinase ABL1 was determined by Life Technologies corporation though the Z′-LITE biochemical assay.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)oc3n2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5926374
- Molecular weight: 416.24
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.02
- LogP: 5.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.5; units nM; pChEMBL 7.76; comment 1106932

## Query Molecule B
- Canonical SMILES: Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)oc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL5741416
- Molecular weight: 399.24
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.04
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KBV1 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB-V1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNCCCOc1cc(F)c(-c2c(Cl)nc(-c3ccccn3)nc2N[C@@H](C)C(F)(F)F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL513008
- Molecule type: Small molecule
- Molecular weight: 501.89
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.96
- LogP: 5.49
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 423; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CN(C)CCCOc1cc(F)c(-c2c(Cl)nc(-c3cnccn3)nc2NCC(F)(F)F)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL467429
- Molecule type: Small molecule
- Molecular weight: 502.88
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 76.06
- LogP: 4.84
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7