jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human P-gp-mediated multidrug-resistance in mouse NIH3T3 MDR cells assessed as potentiation of in vincristine-induced cytotoxic activity at 10 uM after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: NIH3T3
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(COC(=O)C(C)(C)C)c(-c2c(COC(=O)C(C)(C)C)cc(OC)c3c2OCO3)c2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL2087839
- Molecule type: Small molecule
- Molecular weight: 530.57
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 107.98
- LogP: 5.01
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## 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: COc1cc(COC(=O)C2CCCCC2)c(-c2c(COC(=O)C3CCCCC3)cc(OC)c3c2OCO3)c2c1OCO2
- Properties:
- ChEMBL ID: CHEMBL2088069
- Molecule type: Small molecule
- Molecular weight: 582.65
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 107.98
- LogP: 6.08
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Chlamydia trachomatis infected in HeLa cells at 100 uM up to 6 hrs
- Assay organism: Chlamydia trachomatis
- Assay cell type: HeLa
- Target name: Chlamydia trachomatis
- Target type: ORGANISM
- Target organism: Chlamydia trachomatis

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cc(CN2CCN(c3ccccc3)CC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL1424665
- Molecule type: Small molecule
- Molecular weight: 364.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.74
- LogP: 3.17
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## 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: O=[N+]([O-])c1cc(CN2CCN(c3ccc(F)cc3)CC2)c(O)c2ncccc12
- Properties:
- ChEMBL ID: CHEMBL2022553
- Molecule type: Small molecule
- Molecular weight: 382.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.74
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human COLO205 cells assessed as reduction in cell viability after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL515
- Preferred name: CHLORAMBUCIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 304.22
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.38
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18800; units nM; pChEMBL 4.73

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OCCN(CCCl)CCCl)cc1
- Properties:
- ChEMBL ID: CHEMBL4174791
- Molecule type: Small molecule
- Molecular weight: 485.41
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.1
- LogP: 3.43
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-NASH activity in high-fat diet induced nonalcoholic steatohepatitis C57BL/6 mouse assessed as reduction in liver triglyceride level at 80 mg/kg, po administered for 1 month
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COCCn1cnc2ccc(NC(=O)Nc3cccc(C(C)=O)c3)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL5418941
- Molecular weight: 380.4
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.32
- LogP: 2.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.64

## 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: COCCn1c(=O)c2cc(NC(=O)Nc3cccc(C(C)=O)c3)ccc2n(CCN2CCCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5430559
- Molecular weight: 507.59
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.67
- LogP: 3.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa PAO1 assessed as bacterial killing at 8 ug/ml measured after 1 hr by time-kill assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5424249
- Molecular weight: 1321.85
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 464.19
- LogP: 1.49
- Rotatable bonds: 51
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

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

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

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5422510
- Molecular weight: 1321.85
- Heavy atoms: 93
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 16
- TPSA: 464.19
- LogP: 1.49
- Rotatable bonds: 51
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human ACHN cells after 72 hrs by fluorometric microculture cytotoxicity assay
- Assay organism: Homo sapiens
- Assay cell type: ACHN
- Target name: ACHN
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1801140
- Molecule type: Protein
- Molecular weight: 2878.3
- Heavy atoms: 196
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 45
- TPSA: 1140.08
- LogP: -16.96
- Rotatable bonds: 24
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2730; units nM; pChEMBL 5.56

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1801035
- Molecule type: Protein
- Molecular weight: 2959.41
- Heavy atoms: 202
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 46
- TPSA: 1146.24
- LogP: -15.23
- Rotatable bonds: 26
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
- Properties:
- ChEMBL ID: CHEMBL607126
- Molecule type: Small molecule
- Molecular weight: 446.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.87
- LogP: 2.81
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.25; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL19019
- Preferred name: NALTREXONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human SH-SY5Y cells assessed as increase in fluorescence signal at 10 to 25 uM incubated for 1 hr by confocal fluorescence microscopy based analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3cccc(I)c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2cccc(I)c21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL5438353
- Molecular weight: 926.65
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.65
- LogP: 4.28
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1646
- Preferred name: INDOCYANINE GREEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 774.98
- Heavy atoms: 54
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.65
- LogP: 5.37
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Onchocerca gutturosa
- Target type: ORGANISM
- Target organism: Onchocerca gutturosa

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cccnc1-c1nsc(Nc2ncc(C(F)(F)F)cc2C(=O)N(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL5184773
- Molecular weight: 452.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 93.13
- LogP: 4.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: Cc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3(F)F)cn2)ns1
- Properties:
- ChEMBL ID: CHEMBL5175496
- Molecular weight: 444.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 76.06
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CA2 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 103.6; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5194135
- Molecular weight: 401.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.76
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of dopamine D4 receptor
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N(CCN1CCN(c2ccccc2O)CC1)c1ccccn1)C12C3C4C1C1C2C3C41I
- Properties:
- ChEMBL ID: CHEMBL1774995
- Molecule type: Small molecule
- Molecular weight: 554.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.91
- LogP: 2.87
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL31354
- Preferred name: WAY-100,635
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 48.91
- LogP: 3.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 10 to 100 sec using phenol red indicator-based stopped flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2047804
- Molecule type: Small molecule
- Molecular weight: 399.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 319; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1ccc(C)cc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2047827
- Molecule type: Small molecule
- Molecular weight: 351.38
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.75
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Akt2 phosphorylation by HTRF assay
- Target name: RAC-beta serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)C[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL448826
- Molecule type: Small molecule
- Molecular weight: 637.79
- Heavy atoms: 48
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 108.84
- LogP: 6.53
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: O[C@@H]1CN(c2ncc3cc(-c4ccccc4)c(-c4ccc(CN5CCC(c6nnc(-c7ccccn7)[nH]6)CC5)cc4)nc3n2)CCN1
- Properties:
- ChEMBL ID: CHEMBL499683
- Molecule type: Small molecule
- Molecular weight: 624.75
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 131.87
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from human D2long receptor stably expressed in CHO cell membranes by competitive binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3318836
- Molecule type: Small molecule
- Molecular weight: 903.93
- Heavy atoms: 63
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.22
- LogP: 11.7
- Rotatable bonds: 22
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.6; units nM; pChEMBL 8.25

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL54
- Preferred name: HALOPERIDOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.87
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL550063
- Molecule type: Small molecule
- Molecular weight: 320.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 2.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL551413
- Molecule type: Small molecule
- Molecular weight: 334.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 50.36
- LogP: 2.99
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.8