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: Antiproliferative activity against human HT-29 cells assessed as inhibition of cell growth measured after 72 by Cell titre-glo 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: CC(C)CCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)C(C)C)C(=O)NCC(=O)N[C@@H]([C@H](C)C(C)C)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5435081
- Molecular weight: 808.08
- Heavy atoms: 57
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 262.8
- LogP: 1.58
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.04

## 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 IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CC(C)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)C(C)C)C(=O)NCC(=O)N[C@@H]([C@H](C)C(C)C)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL5421865
- Molecular weight: 780.02
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 262.8
- LogP: 0.8
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: PPB
- Label type: binary
- Binary semantics: activity
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cn(C)nc1-2
- Properties:
- ChEMBL ID: CHEMBL4563152
- Molecule type: Unknown
- Molecular weight: 370.54
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.56

## 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 PPB; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCn1cnc2cc(F)ccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3621600
- Molecule type: Small molecule
- Molecular weight: 317.28
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.85
- LogP: 1.65
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of proliferation of PMA and Ionomycin stimulated murine T cells
- Assay organism: Mus musculus
- Assay cell type: Murine T-cell line
- Target name: Murine T-cell line
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL262698
- Molecule type: Small molecule
- Molecular weight: 868.12
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 167.36
- LogP: 6.56
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.4; units nM; pChEMBL 8.27

## Query Molecule B
- Canonical SMILES: CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
- Properties:
- ChEMBL ID: CHEMBL216313
- Molecule type: Small molecule
- Molecular weight: 1004.11
- Heavy atoms: 70
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 167.36
- LogP: 8.6
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Aqueous solubility of compound
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: c1cc(-c2ccnc3ccc(-c4cnc5[nH]ncc5c4)cc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL1234114
- Molecule type: Small molecule
- Molecular weight: 323.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.35
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.53

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; comment Insoluble

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5571102
- Molecular weight: 377.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.85
- LogP: 2.59
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4467358
- Molecule type: Unknown
- Molecular weight: 1458.85
- Heavy atoms: 104
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 388.75
- LogP: 2.71
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9890; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: L-lactate dehydrogenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1csc(-n2nc(-c3ccc(F)c(F)c3)cc2O)n1
- Properties:
- ChEMBL ID: CHEMBL4079370
- Molecule type: Small molecule
- Molecular weight: 323.28
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.24
- LogP: 2.68
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## 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
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2382401
- Molecule type: Small molecule
- Molecular weight: 489.97
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 158.8
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibition of thrombin.
- Assay organism: Oryctolagus cuniculus
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL91654
- Molecule type: Small molecule
- Molecular weight: 350.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 123.29
- LogP: 2.48
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccc4)CC3)C2=O)c1
- Properties:
- ChEMBL ID: CHEMBL421370
- Molecule type: Small molecule
- Molecular weight: 405.55
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.66
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KMS-12-BM cells after 48 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: KMS-12-BM
- Target name: KMS-12-BM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2)NO
- Properties:
- ChEMBL ID: CHEMBL3917405
- Molecule type: Small molecule
- Molecular weight: 518.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.83
- LogP: 5.32
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2110; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
- Properties:
- ChEMBL ID: CHEMBL2035187
- Preferred name: PACRITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 472.59
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 67.68
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL2397819
- Preferred name: TRIOSTIN
- Molecule type: Unknown
- Molecular weight: 1087.25
- Heavy atoms: 76
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 18
- TPSA: 301.8
- LogP: 0.59
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 212; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2C[Se]C[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
- Properties:
- ChEMBL ID: CHEMBL4462400
- Molecule type: Unknown
- Molecular weight: 1102.08
- Heavy atoms: 75
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 301.8
- LogP: -0.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[Br-]
- Properties:
- ChEMBL ID: CHEMBL2323216
- Molecule type: Small molecule
- Molecular weight: 688.75
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.89
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: COC1=C(OC)C(=O)C(CCCCCCCCCCN2CCOCC2)=C(C)C1=O
- Properties:
- ChEMBL ID: CHEMBL2323210
- Molecule type: Small molecule
- Molecular weight: 407.55
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 65.07
- LogP: 3.8
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunostimulatory activity in BALB/c mouse assessed as induction of peritoneal macrophage phagocytosis at 100 ug, ip after 24 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL591499
- Preferred name: LAMINARIPENTAOSE
- Molecule type: Small molecule
- Molecular weight: 828.72
- Heavy atoms: 56
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 26
- TPSA: 426.98
- LogP: -11.92
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## 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: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)OC(O)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL591669
- Molecule type: Small molecule
- Molecular weight: 828.72
- Heavy atoms: 56
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 26
- TPSA: 426.98
- LogP: -11.92
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected human C8166 cells assessed as inhibition of viral replication after 4 days by p24 antigen capture ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: C8166
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
- Properties:
- ChEMBL ID: CHEMBL1735
- Preferred name: INDINAVIR SULFATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 711.88
- Heavy atoms: 50
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 192.63
- LogP: 2.21
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8.2; units nM; pChEMBL 8.09

## Query Molecule B
- Canonical SMILES: CC(C)=CCc1cc(O)cc2c1OC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL1080258
- Preferred name: PESTALOFICIOL J
- Molecule type: Small molecule
- Molecular weight: 260.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 3.64
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis IMPDH deltaCBS mutant assessed as reduction in NADH production using IMP as substrate preincubated for 5 mins followed by substrate addition measured for 32 mins in presence of NAD+
- Assay organism: Mycobacterium tuberculosis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c[nH]c(NC(=O)C(C)Oc3ccc(-c4cn(C)cn4)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4226792
- Molecule type: Small molecule
- Molecular weight: 417.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.06
- LogP: 3.89
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2sccc2s1
- Properties:
- ChEMBL ID: CHEMBL1173787
- Molecule type: Small molecule
- Molecular weight: 184.24
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.3
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 3.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human 5HT2A receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4858771
- Molecule type: Unknown
- Molecular weight: 411.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.4
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 382; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL4876727
- Molecule type: Unknown
- Molecular weight: 397.31
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.4
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against Sf9 cells after 48 hrs by WST-8 assay
- Assay organism: Spodoptera frugiperda
- Assay cell type: Sf9
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCC[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3354992
- Molecule type: Small molecule
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.48
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30110; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: CCC[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
- Properties:
- ChEMBL ID: CHEMBL3354993
- Molecule type: Small molecule
- Molecular weight: 372.55
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.48
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4