jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL87708
- Preferred name: LOFEPRAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 418.97
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 5.78
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 2400; units nM; pChEMBL 5.62; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL190044
- Preferred name: TRIMEBUTINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 387.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.23
- LogP: 3.74
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity of compound against human immunodeficiency virus type 1 (HIV-1) Reverse transcriptase
- 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: CCN1C(=O)c2ccccc2N(C)c2nc(Cl)ccc21
- Properties:
- ChEMBL ID: CHEMBL305840
- Molecule type: Small molecule
- Molecular weight: 287.75
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.44
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: CCN1c2ncccc2C(=O)N(C)c2ccc(Cl)nc21
- Properties:
- ChEMBL ID: CHEMBL288336
- Molecule type: Small molecule
- Molecular weight: 288.74
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 2.88
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-S36057 from rat MCH1 receptor
- Assay organism: Rattus norvegicus
- Target name: Melanin-concentrating hormone receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CC(c2c[nH]c3cc(-n4ccc(-c5ccc(Cl)cc5)cc4=O)ccc23)C1
- Properties:
- ChEMBL ID: CHEMBL1830044
- Molecule type: Small molecule
- Molecular weight: 389.89
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.03
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.55

## 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 Ki; relation =; value 7.8; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: COCCN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
- Properties:
- ChEMBL ID: CHEMBL1830046
- Molecule type: Small molecule
- Molecular weight: 429.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.49
- LogP: 3.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL51668
- Molecule type: Small molecule
- Molecular weight: 383.45
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 149.42
- LogP: -0.05
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## 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 Ki; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
- Properties:
- ChEMBL ID: CHEMBL77517
- Preferred name: INDISULAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 385.85
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 122.12
- LogP: 2.27
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Amiloride-sensitive sodium channel subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(-c2cc3ccccc3[nH]2)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL4215760
- Molecule type: Small molecule
- Molecular weight: 392.47
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 149.8
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL4203024
- Molecule type: Small molecule
- Molecular weight: 421.43
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 134.01
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration of the unconjugated compound against human L2987 lung carcinoma cell line
- Assay organism: Homo sapiens
- Assay cell type: L2987
- Target name: L2987
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1C[C@H](NCCCCC(OC(C)=O)OC(C)=O)C(O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL303202
- Molecule type: Small molecule
- Molecular weight: 729.73
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 244.68
- LogP: 1.25
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human RKO cells at 20 ug/mL after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: RKO
- Target name: RKO
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(c2nccc3c2[nH]c2ccccc23)C(=O)N(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2171346
- Molecule type: Small molecule
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.37
- LogP: 1.85
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## 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: CCOC(=O)C1c2c(c3ccccc3n2C)CCN1C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2171341
- Molecule type: Small molecule
- Molecular weight: 358.44
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.77
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT474 cells by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.Cl
- Properties:
- ChEMBL ID: CHEMBL557165
- Molecule type: Small molecule
- Molecular weight: 355.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.74
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1c(C)ncc(Cn2cnc3c(Cl)nc(N)nc32)c1C.Cl
- Properties:
- ChEMBL ID: CHEMBL536072
- Molecule type: Small molecule
- Molecular weight: 355.23
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.74
- LogP: 2.55
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifibrotic activity in C57BL/6 mouse model of bleomycin-induced lung fibrosis assessed as reduction in collagen level in lung at 60 mg/kg, po treated 7 to 14 days after bleomycin injection and measured after 14 to 28 days by hydroxyproline assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@H](O)[C@@H](F)C3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4442214
- Molecule type: Unknown
- Molecular weight: 435.81
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.68
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4543285
- Molecule type: Unknown
- Molecular weight: 472.27
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.68
- LogP: 3.35
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Wnt/beta-catenin signaling pathway in HEK293T cells incubated for 24 hrs by dual-Glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC(F)F)cn3)n2-c2ccccc2F)C1)c1cccc2nccnc12
- Properties:
- ChEMBL ID: CHEMBL5074738
- Molecule type: Unknown
- Molecular weight: 531.5
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.71
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1C[C@H](c2nnc(-c3ccccn3)n2-c2ccccc2F)C1)c1cc(F)cc2nccnc12
- Properties:
- ChEMBL ID: CHEMBL5087403
- Molecule type: Unknown
- Molecular weight: 483.48
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.48
- LogP: 4.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SMMC-7721
- Target name: SMMC-7721
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCl)Nc1ccc(C(=O)/C=C/c2ccc(F)c(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3414983
- Molecule type: Small molecule
- Molecular weight: 335.74
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5960; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: O=C(CCl)Nc1ccc(C(=O)/C=C/C=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3414984
- Molecule type: Small molecule
- Molecular weight: 325.8
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKBR3 cells after 72 hrs by MTS/PMS assay
- Assay organism: Homo sapiens
- Assay cell type: SK-BR-3
- Target name: SK-BR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(-c4ccc5c(c4)OCO5)coc3c2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL589349
- Molecule type: Small molecule
- Molecular weight: 456.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.82
- LogP: 2.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(C(=O)Nc3coc4cc(OC(C)=O)cc(O)c4c3=O)ccc2OC)c1
- Properties:
- ChEMBL ID: CHEMBL590027
- Molecule type: Small molecule
- Molecular weight: 475.45
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 124.3
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Lymphopenia activity in conscious Sprague-Dawley rat assessed as reduction in peripheral blood lymphocyte counts at 0.3 to 3 mg/kg, po measured 12 hrs post dose
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2nc(-c3ccc(CCC(N)(CO)CO)cc3)co2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3341936
- Molecule type: Small molecule
- Molecular weight: 404.89
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.74
- LogP: 3.05
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.53

## 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: Cl.NC(CO)(CO)CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3341937
- Molecule type: Small molecule
- Molecular weight: 409.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 3.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase RIO2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
- Properties:
- ChEMBL ID: CHEMBL4748740
- Molecule type: Unknown
- Molecular weight: 481.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 119.24
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC
- Properties:
- ChEMBL ID: CHEMBL5084426
- Molecule type: Unknown
- Molecular weight: 534.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 116.44
- LogP: 4.35
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against HIV-1 reverse transcriptase
- 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: NC1=NCc2c(ncn2[C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)C1=O
- Properties:
- ChEMBL ID: CHEMBL195111
- Molecule type: Small molecule
- Molecular weight: 490.2
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 242.32
- LogP: -0.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](F)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL191725
- Molecule type: Small molecule
- Molecular weight: 484.16
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 223.91
- LogP: -0.19
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 7.15