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 Ape1/ref-1 redox activity in presence of 0.02 mM DTT and human Hey-C2 cells nuclear extracts by EMSA
- Assay cell type: Hey-C2
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C/C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL568995
- Molecule type: Small molecule
- Molecular weight: 276.68
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 2.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.84

## 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: COCC/C(=C\C1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL569165
- Molecule type: Small molecule
- Molecular weight: 320.73
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of P-gp mediated multidrug resistance activity in human A2780T cells assessed as increase in intracellular DOX accumulation at 10 uM incubated for 4 hrs in presence of doxorubicin by fluorescence microsocopy
- Assay organism: Homo sapiens
- Assay cell type: A2780T
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)/C=C/c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL4777677
- Molecule type: Unknown
- Molecular weight: 408.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 4.52
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: CCOc1ccc2c(=O)cc(CC)oc2c1COC(=O)Cc1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4758059
- Molecule type: Unknown
- Molecular weight: 456.49
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.43
- LogP: 4.07
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: G-protein coupled receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Nc1nc2c(nc1N1CCC(Oc3ccc(F)cc3F)CC1)CCN(C(=O)N1CCOCC1)C2
- Properties:
- ChEMBL ID: CHEMBL4470232
- Molecule type: Unknown
- Molecular weight: 516.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.06
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62600; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCc2nc(N3CCC(Oc4cc(Cl)ccc4F)CC3)c(NC(C)C)nc2C1
- Properties:
- ChEMBL ID: CHEMBL4540878
- Molecule type: Unknown
- Molecular weight: 461.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.59
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT-474 cells assessed as reduction in cell growth measured after 72 hrs by MTT 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: C[C@@H]1CC[C@H]2[C@@H](C)C(CC(CC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)C(=O)NN)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5267430
- Molecular weight: 634.81
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.96
- LogP: 4.87
- Rotatable bonds: 5
- Ring count: 10
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@@H](C)C(CC(CC3O[C@@H]4O[C@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)CN3CCN(c4ccccn4)CC3)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Properties:
- ChEMBL ID: CHEMBL5275809
- Molecular weight: 752.01
- Heavy atoms: 54
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 93.21
- LogP: 7.1
- Rotatable bonds: 7
- Ring count: 12
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 integrase
- Assay organism: Human immunodeficiency virus 1
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(O)c(O)c1O)c1ccc2ccc(C(=O)O)c(O)c2n1
- Properties:
- ChEMBL ID: CHEMBL82986
- Molecule type: Small molecule
- Molecular weight: 370.32
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 160.21
- LogP: 1.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
- Properties:
- ChEMBL ID: CHEMBL83746
- Molecule type: Small molecule
- Molecular weight: 370.32
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 149.21
- LogP: 2.31
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli at 5 ug/disk
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)=C1[C@H](O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL509021
- Preferred name: ISOPALOMINOL
- Molecule type: Small molecule
- Molecular weight: 288.48
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 5.57
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.58

## 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: CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL511008
- Preferred name: DOLABELLANE
- Molecule type: Small molecule
- Molecular weight: 286.46
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 5.77
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kdelta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc3nc(C)c(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5282271
- Molecular weight: 429.4
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.56
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CC(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5272007
- Molecular weight: 390.84
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.81
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 Omicron BA.1 variant infected in African green monkey VeroE6/TMPRSS2 cells
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: VeroE6/TMPRSS2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5591580
- Preferred name: IBUZATRELVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 489.5
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 140.63
- LogP: 1.07
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 91.6; units nM; pChEMBL 7.04

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KG1 cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KG-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3781511
- Molecule type: Small molecule
- Molecular weight: 306.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.24
- LogP: 1.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.67

## 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 IC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cc1ccc2nc(C3=C(N)N(c4cccc(O)c4)CC3=O)[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL3781980
- Molecule type: Small molecule
- Molecular weight: 320.35
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.24
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Kunming mouse assessed as change in serum creatinine level at 100 mg/kg,po administration for 2 weeks
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c1ncc3ccccc3c1n2CCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL5589812
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.38
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL5594624
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant C-terminal His-tagged human liver FBPase expressed in Escherichia coli BL21 (DE3)
- Assay organism: Homo sapiens
- Target name: Fructose-1,6-bisphosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc2c(Nc3ccc([N+](=O)[O-])cc3)ccc([N+](=O)[O-])c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3127767
- Molecule type: Small molecule
- Molecular weight: 342.27
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 151.4
- LogP: 3.43
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CC(C)Cc1cc([N+](=O)[O-])c2[nH]c(C(=O)O)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3127747
- Molecule type: Small molecule
- Molecular weight: 262.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 96.23
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H596
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccc(C(=O)N[C@H](C(N)=O)C(C)C)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5074750
- Molecule type: Unknown
- Molecular weight: 803.99
- Heavy atoms: 56
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 12
- TPSA: 326.7
- LogP: -0.89
- Rotatable bonds: 24
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## 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: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta3 (Gly27 to Asp718 residues) expressed in CHO cells by ELISA based solid phase binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4636873
- Molecule type: Unknown
- Molecular weight: 738.68
- Heavy atoms: 52
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 291.23
- LogP: -0.55
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: C[Si]1(C)C[C@@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4648191
- Molecule type: Unknown
- Molecular weight: 730.77
- Heavy atoms: 50
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 273.21
- LogP: -1.36
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans after 72 hrs by broth dilution assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
- Properties:
- ChEMBL ID: CHEMBL130
- Preferred name: CHLORAMPHENICOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 323.13
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.7
- LogP: 0.91
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL227162
- Molecule type: Small molecule
- Molecular weight: 501.72
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 108.4
- LogP: 6.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta lactamase KPC-2 in Enterobacter cloacae assessed as decrease in enzyme activity using nitrocefin as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins by fluorescence plate reader analysis
- Assay organism: Enterobacter cloacae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2C(F)F)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4783595
- Molecule type: Unknown
- Molecular weight: 294.21
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.98
- LogP: -3.08
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: O=C1N2C[C@@H](CC[C@H]2C(F)(F)c2nccs2)N1OS(=O)(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4743152
- Molecule type: Unknown
- Molecular weight: 377.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 102.87
- LogP: -2.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 8.52