jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protac activity at VHL/BCL-xl in human NCI-H1650 cells assessed as induction of BCL-xl degradation by Nano-Glo HiBiT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1650
- Target name: von Hippel-Lindau disease tumor suppressor/Bcl-2-like protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN(C)CCOC23C[C@@]4(C)C[C@@](C)(C2)C[C@@](Cn2ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c2C)(C3)C4)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5402199
- Molecular weight: 1316.75
- Heavy atoms: 94
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 246.05
- LogP: 12.7
- Rotatable bonds: 25
- Ring count: 13
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCN(C)CCOC23C[C@@]4(C)C[C@@](C)(C2)C[C@@](Cn2ncc(-c5ccc(N6CCCc7c6nnc(Nc6nc8ccccc8s6)c7C)nc5C(=O)O)c2C)(C3)C4)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5412806
- Molecular weight: 1330.78
- Heavy atoms: 95
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 17
- TPSA: 246.05
- LogP: 13.09
- Rotatable bonds: 26
- Ring count: 13
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against recombinant OM pore producing Acinetobacter baumannii assessed as inhibition of bacterial growth
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(F)cc2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL5205866
- Molecular weight: 305.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.95

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 89800; units nM; pChEMBL 4.05

## Query Molecule B
- Canonical SMILES: CCC[n+]1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL5200772
- Molecular weight: 366.82
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.65
- LogP: -0.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against promastigote stage of Leishmania major MHOM/IL/81/FEBNI infected Swiss albino mouse assessed as decrease in swelling and redness of inoculated footpad at 20 umol administered 21 days post infection measured after 5 weeks
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: CC1=C(C(=O)NNC(=O)c2ccccc2O)C(c2cccc([N+](=O)[O-])c2)NC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2263127
- Molecule type: Small molecule
- Molecular weight: 411.37
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 162.7
- LogP: 1.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## 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: CC1=C(C(=O)NNC(=O)c2ccccc2O)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
- Properties:
- ChEMBL ID: CHEMBL2263128
- Molecule type: Small molecule
- Molecular weight: 427.44
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.63
- LogP: 1.55
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine heart phosphodiesterase
- Assay organism: Bos taurus
- Target name: Heart phosphodiesterase
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CNc1nc(Br)cn2ccnc12
- Properties:
- ChEMBL ID: CHEMBL114797
- Molecule type: Small molecule
- Molecular weight: 227.07
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27000; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CCNc1nc(Br)cn2ccnc12
- Properties:
- ChEMBL ID: CHEMBL116115
- Molecule type: Small molecule
- Molecular weight: 241.09
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.22
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB protein complex (unknown origin) at 100 uM
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1[C@H](OC)O[C@]2(C)OC
- Properties:
- ChEMBL ID: CHEMBL2335710
- Preferred name: MARISTACHONE E
- Molecule type: Small molecule
- Molecular weight: 390.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.52

## 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: COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1[C@H](OC)O[C@@]2(C)OC
- Properties:
- ChEMBL ID: CHEMBL2335709
- Preferred name: MARISTACHONE D
- Molecule type: Small molecule
- Molecular weight: 390.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Raji cells assessed as reduction in cell proliferation measured after 3 to 7 days by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL4786559
- Molecule type: Unknown
- Molecular weight: 513.09
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 104.12
- LogP: 4.88
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL4876497
- Molecule type: Unknown
- Molecular weight: 378.86
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.83
- LogP: 4.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human HNRNPF incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Heterogeneous nuclear ribonucleoprotein F
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 349.43; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger assessed as inhibition of spore germination at 50 ug/well after 48 hrs by agar well diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: NC(=S)N1N=C(Nc2nc(-c3ccc(Cl)cc3)co2)C[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3290807
- Molecule type: Small molecule
- Molecular weight: 432.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.68
- LogP: 5.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.56

## 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: NC(=S)N1N=C(Nc2nc(-c3ccccc3)cs2)C[C@@H]1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3290808
- Molecule type: Small molecule
- Molecular weight: 379.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.54
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PGE2 from human EP3 receptor
- Assay organism: Homo sapiens
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL1080819
- Molecule type: Small molecule
- Molecular weight: 565.55
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.13
- LogP: 7.16
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NC(=O)c4ccc(F)cc4F)o3)cc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL1087149
- Molecule type: Small molecule
- Molecular weight: 531.32
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.95
- LogP: 7.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by FRET assay
- Assay organism: Magnetospirillum gryphiswaldense
- Target name: Cereblon isoform 4
- Target type: SINGLE PROTEIN
- Target organism: Magnetospirillum gryphiswaldense

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL468
- Preferred name: THALIDOMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 258.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.55
- LogP: 0.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C1CCC(=O)N1
- Properties:
- ChEMBL ID: CHEMBL275661
- Preferred name: SUCCINIMIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 99.09
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: -0.58
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 5.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U937 cells incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)NO
- Properties:
- ChEMBL ID: CHEMBL3585962
- Molecule type: Small molecule
- Molecular weight: 307.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.25
- LogP: 2.87
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1930; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against Cryptosporidium parvum in HCT8 cells
- Assay organism: Cryptosporidium parvum
- Assay cell type: HCT-8
- Target name: Cryptosporidium parvum
- Target type: ORGANISM
- Target organism: Cryptosporidium parvum

## Reference Molecule A
- Canonical SMILES: O=c1c(-c2cccc([N+](=O)[O-])c2)coc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL203855
- Molecule type: Small molecule
- Molecular weight: 299.24
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.81
- LogP: 2.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1-c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL204028
- Molecule type: Small molecule
- Molecular weight: 371.3
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 140.11
- LogP: 2.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human histamine H3 receptor expressed in Sf9 cells coexpressing Gsalpha2, Gbeta1gamma2 and RGS19 by steady-state GTPase activity assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histamine H3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL483406
- Molecule type: Small molecule
- Molecular weight: 313.41
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 96.16
- LogP: 1.97
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2.51; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: N=C(NCCCc1c[nH]cn1)NC(=O)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL470790
- Molecule type: Small molecule
- Molecular weight: 299.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 93.66
- LogP: 1.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 8.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against DSM265 resistant Plasmodium falciparum Dd2 harbouring pf-dhodh mutated loci assessed as inhibition of parasite growth pretreated for 48 hrs followed by [3H]-hypoxanthine addition measured after 24 hrs by scintillation counting method
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2cccc(Nc3ccccc3)c2Cl)CC(=O)N(C2CCOCC2)C(=N)N1
- Properties:
- ChEMBL ID: CHEMBL5172999
- Molecular weight: 412.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 77.45
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: C[C@H]1C[C@@H](N2C(=N)N[C@](C)(c3cccc(NC(=O)c4cccc(C#N)c4)c3Cl)CC2=O)CCO1
- Properties:
- ChEMBL ID: CHEMBL5190700
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.31
- LogP: 4
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: B-ALL
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1/C2=C/[C@@H](C)C(=O)C[C@H]3[C@@H](/C=C(\C)C(=O)[C@H]2C[C@H]1C)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL4217960
- Molecule type: Small molecule
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.53

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

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

## Query Molecule B
- Canonical SMILES: CC1=C2CC(C)(C)/C=C/C(=O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
- Properties:
- ChEMBL ID: CHEMBL2402276
- Preferred name: JATROPHONE
- Molecule type: Small molecule
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1