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: In vitro inhibitory concentration against ovine Prostaglandin G/H synthase 2
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL122
- Preferred name: ROFECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CCCCCCC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL365615
- Molecule type: Small molecule
- Molecular weight: 356.53
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 5.99
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Kinase assays were performed at Reaction Biology Corp., Malvern, Pa., USA, using the following general procedure:1) Prepare indicated substrate in freshly prepared Base Reaction Buffer (20 mM Hepes pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO).2) Deliver cofactors (1.5 mM CaCl2, 16 ug/mL Calmodulin, 2 mM MnCl2) to the substrate solution above.3) Deliver indicated kinase into the substrate solution and gently mix4) Deliver varying concentrations of test compound in DMSO into the kinase reaction mixture.5) Deliver 33P-ATP (specific activity 0.01 uCi/uL final) into the reaction mixture to initiate the reaction.6) Incubate kinase reaction for 120 min at room temperature.7) Reactions are spotted onto P81 ion exchange filter paper (Whatman #3698-915)8) Unbound phosphate is removed by washing filters extensively in 0.75% phosphoric acid.9) 33P signal was determined using Typhoon phosphorimagers (GE Healthcare).
- Assay organism: Homo sapiens
- Target name: Aurora kinase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2nc(C(N)=O)c(-c3ccc(N4CCNC(C)(C)C4)cc3)o2)c2cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3957869
- Molecule type: Small molecule
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.18
- LogP: 4.34
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74.3; units nM; pChEMBL 7.13; comment 327665

## Query Molecule B
- Canonical SMILES: CC1(C)CN(c2ccc(-c3oc(-c4ccc(Cl)c5[nH]ccc45)nc3C(N)=O)cc2)CCN1
- Properties:
- ChEMBL ID: CHEMBL3959866
- Molecule type: Small molecule
- Molecular weight: 449.94
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.18
- LogP: 4.43
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of recombinant Clostridium botulinum neurotoxin serotype A light chain assessed as [13C]-labeled 9-mer cleavage product formation using 66-mer substrate after 25 mins by LC-MS method
- Assay organism: Clostridium botulinum
- Target name: Botulinum neurotoxin type A
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(CNCC(=O)Nc2cccc(OCc3ccccc3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3309320
- Molecule type: Small molecule
- Molecular weight: 406.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.82
- LogP: 4.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: O=C1C=CC(=O)C(Nc2ccccn2)=C1
- Properties:
- ChEMBL ID: CHEMBL3309324
- Molecule type: Small molecule
- Molecular weight: 200.2
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.09
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida albicans assessed as growth inhibition
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2cccc3ccccc23)n1)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3133969
- Molecule type: Small molecule
- Molecular weight: 551.65
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 184.31
- LogP: 2.59
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1c[nH]c(-c2ccc(OC)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL3133972
- Molecule type: Small molecule
- Molecular weight: 431.5
- Heavy atoms: 31
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 181.23
- LogP: -0.12
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human T24 cells assessed reduction in cell viability at 10 nM incubated for 2 hrs followed by compound washout and co-cultured with Vgamma9Vdelta2 T cells at 80:1 E:T ratio further incubated for 1 hr by DELFIA/Time-Resolved fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: T-24
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\CCP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL5598135
- Molecular weight: 502.55
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 3.95
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## 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: C/C(=C\CC(F)(F)P(=O)(N[C@@H](C)C(=O)OCc1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL5597454
- Molecular weight: 538.53
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.96
- LogP: 4.54
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BCG823 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: BCG823
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL400876
- Molecule type: Small molecule
- Molecular weight: 536.66
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL400877
- Molecule type: Small molecule
- Molecular weight: 536.66
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 1.43
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at Wnt3a-stimulated rat frizzled-2 expressed in African green monkey COS7 cells up to 10 uM incubated for 24 hrs by luciferase reporter gene assay
- Assay organism: Rattus norvegicus
- Assay cell type: COS7
- Target name: Frizzled-2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4855070
- Molecule type: Unknown
- Molecular weight: 1385.52
- Heavy atoms: 93
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 24
- TPSA: 642.86
- LogP: -10.73
- Rotatable bonds: 47
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.02

## 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: CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4859312
- Molecule type: Unknown
- Molecular weight: 1441.63
- Heavy atoms: 97
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 24
- TPSA: 642.86
- LogP: -9.31
- Rotatable bonds: 49
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL523865
- Molecule type: Small molecule
- Molecular weight: 573.68
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 201.01
- LogP: 0.45
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: COC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
- Properties:
- ChEMBL ID: CHEMBL492334
- Molecule type: Small molecule
- Molecular weight: 558.66
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 197.77
- LogP: 0.7
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human SK-HEP-1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: SK-HEP-1
- Target name: SK-HEP1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL409
- Preferred name: BICALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.26
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74451.13; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL1079175
- Preferred name: MK-2206
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 407.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.07
- LogP: 4.24
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of seed germination in Arabidopsis thaliana Columbia-0 assessed as reduction in primary root growth at 100 uM incubated for 10 days under 16 hrs-light/8 hrs-dark condition by microscopic analysis
- Assay organism: Arabidopsis thaliana
- Target name: Arabidopsis thaliana
- Target type: ORGANISM
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(CO)c2ccc(C(=O)O)cc12
- Properties:
- ChEMBL ID: CHEMBL4566252
- Molecule type: Unknown
- Molecular weight: 244.29
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.87

## 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: CCCC1=C/C(=C/[C@H](O)[C@@H](C)O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL4459772
- Molecule type: Unknown
- Molecular weight: 212.24
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 0.9
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant TDP2 using alpha32P-cordycepin-3'-labeled TY19 as substrate at 0.46 to 111 uM after 15 mins in presence of DTT by PAGE method
- Assay organism: Homo sapiens
- Target name: Tyrosyl-DNA phosphodiesterase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)NC(CSSCC(NC(=O)Cc1ccccc1)C(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL576840
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.8
- LogP: 1.99
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.25

## 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: O=C(NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL264425
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 132.8
- LogP: 2.13
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## 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: Inhibition of Haemophilus influenzae ATCC 51907 FabI assessed as by measuring NADH consumption rate
- Assay organism: Haemophilus influenzae
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Target type: SINGLE PROTEIN
- Target organism: Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)

## Reference Molecule A
- Canonical SMILES: CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1ccc(N)nc1
- Properties:
- ChEMBL ID: CHEMBL297053
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.15
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc2n1C
- Properties:
- ChEMBL ID: CHEMBL297636
- Molecule type: Small molecule
- Molecular weight: 388.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 3.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
- Properties:
- ChEMBL ID: CHEMBL1112
- Preferred name: ARIPIPRAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 448.39
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.34; units nM; pChEMBL 9.46

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1627314
- Molecule type: Small molecule
- Molecular weight: 491.42
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.83
- LogP: 3.79
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
- Assay organism: Plasmodium falciparum
- Target name: dUTP pyrophosphatase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum 3D7

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL1807019
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.32
- LogP: 4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: O=c1ccn(COCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL424704
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.32
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5.1