lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(F)ccc3[nH]2)Cc2ccccc21
InChIKey: RBITWMPKBQYLBZ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.35, ALogP 2.62, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Br)ccc3[nH]2)Cc2ccccc21
InChIKey: JTIMOOQRSDFUQB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.26, ALogP 3.25, HBA 2, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): c1ccc(-c2nc(SCC3CCCCO3)[nH]c2-c2ccccc2)cc1
InChIKey: DPAOUJHABZIQSZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 350.49, ALogP 5.4, HBA 3, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): O=C1CCC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)N1
InChIKey: WSMIFTGUPARNSH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.46, ALogP 4.11, HBA 3, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 462.68, ALogP 5.7, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): O=C(CCCCN1CCN2c3ccccc3CCC2C1)c1ccccc1
InChIKey: SOOGRYSPVROLLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 348.49, ALogP 4.18, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
InChIKey: SFKPSOAYNYYOLN-IBWRYCSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 450.71, ALogP 6.39, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CC(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O
InChIKey: TUTKIOIDWNRCDP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.03, ALogP 4.93, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): c1ccc(CN2CCN(c3nc4ncccc4n4cccc34)CC2)cc1
InChIKey: LMTXWHZJQVZDNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Displacement of [3H]LY278584 from 5HT3 receptor in rat cortical homogenate
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 343.43, ALogP 3.2, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): O=[N+]([O-])c1c(Br)c(Br)cc2nc(O)c(O)nc12
InChIKey: HPDZNXVZXICVSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Potency for the N-methyl-D-aspartate glutamate receptor 1 glycine site by displacement of [3H]5,7-dichlorokynurenic acid (DCKA) binding in rat brain cortical membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.94, ALogP 2.47, HBA 6, HBD 2, PSA 109.38, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC(C)C
InChIKey: XUGNVMKQXJXZCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.51, ALogP 6.42, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1CCCCC1
InChIKey: BMZOQYYROAVSAP-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibitory concentration against N-palmitoylethanolamine acid amidase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.58, ALogP 7.34, HBA 2, HBD 0, PSA 26.3, QED 0.23
Compound (SMILES): CN1C(=O)c2c(Cc3ccccc3)n[nH]c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RIHFCTKWWUDXAQ-OCCSQVGLSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): COc1ccc(Cn2/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c3ccccc32)cc1
InChIKey: OYRPGABLDZHYBY-XUTLUUPISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 44500 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.38, ALogP 0.71, HBA 8, HBD 3, PSA 135.15, QED 0.41
Compound (SMILES): Cc1ccc(Cn2/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c3ccccc32)cc1
InChIKey: YFAXOAKSILAIGV-XUTLUUPISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 382.38, ALogP 1.01, HBA 7, HBD 3, PSA 125.92, QED 0.45
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccccc2)c2ccccc2n1C(=O)C(=O)O
InChIKey: UOVICTJGHCTYEC-CZIZESTLSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 368.35, ALogP 0.71, HBA 7, HBD 3, PSA 125.92, QED 0.45
Compound (SMILES): CCCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21
InChIKey: MDAQFJQSNWYZOE-JQIJEIRASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 320.31, ALogP 0.07, HBA 7, HBD 3, PSA 125.92, QED 0.53
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1)N1CCCCc2cc(Cl)ccc21
InChIKey: WUYDFFGJLGTTED-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.88, ALogP 4.92, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(O)C(=O)NC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: LDNVBVJUJVJPFH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.98, ALogP 2.78, HBA 5, HBD 3, PSA 125.46, QED 0.33
Compound (SMILES): O=C(O)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: YWBGOUXMIVCVPR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.98, ALogP 4.3, HBA 4, HBD 2, PSA 96.36, QED 0.45
Compound (SMILES): CCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: DXTBBPXFVSTLGE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.64, ALogP 5.79, HBA 5, HBD 4, PSA 80.79, QED 0.32
Compound (SMILES): CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DNVZSDMHLPWULM-YPWXQOIPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was tested for the in silico inhibition of acetylcholinesterase
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.65, ALogP 5.36, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: PGDMLOCBQJOJQW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.61, ALogP 5.4, HBA 5, HBD 4, PSA 80.79, QED 0.36
Compound (SMILES): CC(C)(CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1)C(=O)O
InChIKey: OAJJFMYYSWJNDD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.06, ALogP 5.32, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): O=S(=O)(NCCCCC(CCCO)CCCc1cccnc1)c1ccc(Cl)cc1
InChIKey: MWWHHLHEKJWLNU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.02, ALogP 4.6, HBA 4, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): C=CCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: COHQROKUENHYIT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 340.85, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): OCCN1CCN(C2CC(c3ccccc3)c3ccccc32)CC1
InChIKey: UAAUMFKLNOFEDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 322.45, ALogP 2.87, HBA 3, HBD 1, PSA 26.71, QED 0.94
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1(C)C
InChIKey: CRLRIFICOHQHTR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 372.92, ALogP 5.08, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: YVOOLDONOWRIEB-CABCVRRESA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.41, ALogP 2.42, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): Cc1n[nH]c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: UNUPSQIVBSVJLB-SFYZADRCSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.29, ALogP 0.9, HBA 4, HBD 1, PSA 64.59, QED 0.74
Compound (SMILES): Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIKey: FOIBFBMSLDGNHL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.75, ALogP 8.81, HBA 2, HBD 0, PSA 18.46, QED 0.25
Compound (SMILES): NC(=O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: LIHDQXVQZPHSJO-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.02, ALogP 4.09, HBA 4, HBD 2, PSA 102.15, QED 0.42
Compound (SMILES): CC(=O)CCC[N+](C)(C)C
InChIKey: UKCYTFTWLWVZSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 144.24, ALogP 1.06, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CCCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: NJDBQBGRUVDBND-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.87, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(C)c1
InChIKey: XCKIZAMEEBGGQB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding affinity towards rat Vasopressin V1a receptor after peroral administration of the compound
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 462.98, ALogP 5.96, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-PUODRLBUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was measured for its ability to compete with [3H]spiperone binding to the human Dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCCCN(CC)CC(C(C)=O)C1=C(O)OC2C=CC=CC2C1=O
InChIKey: VRWYJLYADFQDOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.43, ALogP 2.79, HBA 5, HBD 1, PSA 66.84, QED 0.74
Compound (SMILES): CC1(C)CN(C2CC(c3ccsc3)c3ccc(Cl)cc32)CCN1
InChIKey: YSCQLSNJEINTEZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 346.93, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: VKKMWXJRPJWJHM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.67, ALogP 6.18, HBA 5, HBD 4, PSA 80.79, QED 0.27
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1)N1CCCCc2ccccc21
InChIKey: RNRZESPVLRBOEN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCCCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: NYNVHKIVMGVBAB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 370.92, ALogP 5.93, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): O=S(=O)(NCCCCC(CCCc1cccnc1)CCC1N=NN=N1)c1ccc(Cl)cc1
InChIKey: PLPCICZFWJDWCF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.03, ALogP 5.76, HBA 7, HBD 1, PSA 108.5, QED 0.35
Compound (SMILES): CCCC(=O)N[C@@H]1CCN(c2cccc3c2CCO3)C1
InChIKey: AUJCIORXQAONNC-GFCCVEGCSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human MT1 melatonin receptor expressed in NIH3T3 cells.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 274.36, ALogP 2.12, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Clc1cc(Cl)c2c(c1Cl)Oc1ccccc1O2
InChIKey: HRVUKLBFRPWXPJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 287.53, ALogP 5.54, HBA 2, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): Clc1ccc2c(c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIKey: WRNGAZFESPEMCN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.42, ALogP 6.85, HBA 2, HBD 0, PSA 18.46, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCN1NN=C(NC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: PZBMJRGRCLUCPW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.8, ALogP 8.13, HBA 5, HBD 4, PSA 80.79, QED 0.15
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)Cc2ccccc21
InChIKey: UXGBWTAKUZNVBG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.36, ALogP 2.49, HBA 2, HBD 2, PSA 65.2, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: KDYFGERYYDQNFA-NTEUORMPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.99, ALogP 4.46, HBA 4, HBD 2, PSA 96.36, QED 0.35
Compound (SMILES): CCCCCCCCCCCCN1NN=C(NC(=O)Nc2c(OC)cc(OC)cc2OC)N1
InChIKey: HNRMXEAGICHIAG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 464.61, ALogP 4.35, HBA 8, HBD 4, PSA 108.48, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIKey: OAXBBGNNHAZHGP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.65, ALogP 3.44, HBA 6, HBD 2, PSA 130.5, QED 0.36
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3cccc(F)c32)CC1(C)C
InChIKey: BEBKQEVGPRNSGI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(CCCN1CCN2c3ccccc3CCC2C1)c1ccc(F)cc1
InChIKey: CDMKFCYALGWSEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 352.45, ALogP 3.93, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
InChIKey: YCNCIZWAGQTWBI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.49, ALogP 4.01, HBA 3, HBD 1, PSA 39.34, QED 0.67
Compound (SMILES): COc1ccc(C2=NOC(C(=O)CSC(C)=O)C2)cc1
InChIKey: BADBVFOYRXPLRW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.34, ALogP 2.04, HBA 6, HBD 0, PSA 64.96, QED 0.83
Compound (SMILES): Clc1cccc2c1Oc1ccccc1O2
InChIKey: VGGGRWRBGXENKI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 218.64, ALogP 4.24, HBA 2, HBD 0, PSA 18.46, QED 0.56
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)CCc2ccccc21
InChIKey: HRRVJTJSCYCYMB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 367.84, ALogP 3.53, HBA 2, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): CCCCNc1ccc(C(=O)N2CCCCc3ccccc32)c(Cl)c1
InChIKey: WWYYDJOGKUCMMZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 356.9, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C
InChIKey: BWTGOLYEGGOWMU-KFDGPNQLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.77, ALogP 6.94, HBA 2, HBD 0, PSA 23.55, QED 0.32
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nnn(CCCCCCCCCCCOC2CCCCO2)n1
InChIKey: ZLOZRXOWHFREHY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 542.77, ALogP 7.62, HBA 7, HBD 2, PSA 103.19, QED 0.2
Compound (SMILES): O=C(c1ccc(-n2cccn2)cc1Cl)N1CCCCc2ccccc21
InChIKey: NHLXEUYCDHQPFM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 351.84, ALogP 4.51, HBA 3, HBD 0, PSA 38.13, QED 0.68
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1Cl)N1CCCCc2ccccc21
InChIKey: IOLFIXUHODLPAE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 350.85, ALogP 5.11, HBA 2, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1)N1CCCCc2ccccc21
InChIKey: SLJQQDAMYWYOQG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 316.4, ALogP 4.46, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1
InChIKey: YBDPFVPDVAAUOC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 358.89, ALogP 4.74, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC1=CC(=O)OC(CSc2nc(-c3cccc(Cl)c3)c(-c3cccc(Cl)c3)[nH]2)C1
InChIKey: OZZSUPKATKRUAT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 445.37, ALogP 6.4, HBA 4, HBD 1, PSA 54.98, QED 0.36
Compound (SMILES): CC1=CC(=O)OC(CSc2nc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)[nH]2)C1
InChIKey: CCNZJEPSZAHBRM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.54, ALogP 5.71, HBA 4, HBD 1, PSA 54.98, QED 0.44
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
InChIKey: XUGAKTCCCDRKAF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.47, ALogP 4.43, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): C[N+](C)(C)c1cccc(O)c1
InChIKey: CSKWZSUBRGLJBC-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 152.22, ALogP 1.59, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): CCOC(=O)CC(C)(O)CC(O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: RCXLOTKQLBBQSE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.57, ALogP 4.29, HBA 6, HBD 3, PSA 95.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCN1NN=C(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)N1
InChIKey: CSSITEDKQSXVJV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 472.72, ALogP 6.61, HBA 5, HBD 4, PSA 80.79, QED 0.2
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1=NN(CCCCCCCCCCCO)NN1
InChIKey: WEQCCIXAGBVGQJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.67, ALogP 5.15, HBA 6, HBD 5, PSA 101.02, QED 0.25
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: SAJMJWKYJRZVSC-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 376.42, ALogP 3.1, HBA 7, HBD 2, PSA 128.22, QED 0.4
Compound (SMILES): O=C(N[C@@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-MRXNPFEDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: ULRSAQLSHVWRKZ-INIZCTEOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 339.78, ALogP 3.11, HBA 2, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIKey: NDPBMCKQJOZAQX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.46, ALogP 3.54, HBA 8, HBD 1, PSA 120.66, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: IRCPPACQBUIBNT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 391.43, ALogP 3.53, HBA 7, HBD 1, PSA 111.43, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1
InChIKey: QMTUGYVKSXGQAX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.85, ALogP 4.17, HBA 6, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): CC1=CC(=O)OC(CSc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)C1
InChIKey: VBXYZAHREOVTKF-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.46, ALogP 5.38, HBA 4, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): CCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
InChIKey: QCOFMEXLCQWSMG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 458.72, ALogP 8.5, HBA 4, HBD 2, PSA 66.91, QED 0.28
Compound (SMILES): C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: WCBPBBFIAODRLI-AWUJJIRRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.79, ALogP 7.02, HBA 2, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(CC)c3n2)cc1
InChIKey: CUAUTGRQMYJPFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.58, ALogP 4.94, HBA 7, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): COc1ccc(C2=NOC(C(=O)CS)C2)cc1
InChIKey: CKBXWCRDYIPREJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 251.31, ALogP 1.69, HBA 5, HBD 1, PSA 47.89, QED 0.83
Compound (SMILES): Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1
InChIKey: QORAVNMWUNPXAO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.99, ALogP 5.97, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): O=C(O)Cn1nc2n(Cc3ccccc3)c3ccccc3n2c(=O)c1=O
InChIKey: UYKLQQWWOWXMFD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 350.33, ALogP 0.94, HBA 7, HBD 1, PSA 98.6, QED 0.55
Compound (SMILES): CC(O)(CC(=O)OC(C)(C)C)CC(O)CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)[nH]1
InChIKey: NBXPHAJLSVOZCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 537.51, ALogP 6.38, HBA 6, HBD 3, PSA 95.44, QED 0.22
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1
InChIKey: BCSTXMINPUJFLR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.4, ALogP 3.52, HBA 6, HBD 1, PSA 102.2, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIKey: CQTUVGBSDYRJEU-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 375.43, ALogP 3.83, HBA 6, HBD 1, PSA 102.2, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCc2ccccc2NC1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: VKSJJHHQYWOARV-INIZCTEOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.81, ALogP 3.5, HBA 2, HBD 3, PSA 73.99, QED 0.66
Compound (SMILES): Clc1cc(Cl)c2c(c1)oc1cc(Cl)c(Cl)c(Cl)c12
InChIKey: JVUSEQPOWCBYNG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)c(Cl)cc12
InChIKey: FRLMQDUYUJIHCZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccccc3)nc21
InChIKey: ZKZKULAYQWBXQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 328.38, ALogP 3.74, HBA 5, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: URPMELUGCLZPCA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.22, ALogP 3.76, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: SIXKRNBZGWCFKP-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.29, ALogP 4.83, HBA 6, HBD 1, PSA 102.2, QED 0.46
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-INIZCTEOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-MRXNPFEDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCc1nnc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)s1
InChIKey: UFGIXSFXEUEZPS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.77, ALogP 9.28, HBA 4, HBD 2, PSA 66.91, QED 0.23
Compound (SMILES): Fc1ccc(OCC2CCN(Cc3ccncc3)CC2)cc1.O
InChIKey: CICQXPNCOVIXEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.38, ALogP 3.51, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIKey: ZEVDLWNKNMEOCH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 302.29, ALogP 0.31, HBA 7, HBD 1, PSA 98.6, QED 0.7
Compound (SMILES): Fc1ccc(CN2CCC(COc3ccc(F)cc3)CC2)cc1
InChIKey: PYTWTUIMYMLYEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 317.38, ALogP 4.26, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): NC(CC(=O)c1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: MXBKZYGNMKXYQE-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 262.09, ALogP 1.98, HBA 3, HBD 2, PSA 80.39, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)oc1c(Cl)c(Cl)c(Cl)cc12
InChIKey: BROFYOSLFHTGCQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45
Compound (SMILES): CCC(=O)OC1(c2ccccc2)CCN(CCC(=O)c2ccccc2)CC1C
InChIKey: MZORJBGOVRTVQW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 4.45, HBA 4, HBD 0, PSA 46.61, QED 0.53
Compound (SMILES): CCCCCCCCCCCCN1NN=C(CNC(=O)Nc2c(OC)cc(OC)cc2OC)N1
InChIKey: LPWVUKBFNISZCI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase 1 inhibition in vitro measured in rabbit intestinal microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.64, ALogP 4.39, HBA 8, HBD 4, PSA 108.48, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CZLGMTLJVJLVSI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.81, ALogP 3.14, HBA 2, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): O=C(O)C(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: UBSHWCISTSWXML-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.95, ALogP 3.91, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey: GYHCTFXIZSNGJT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red from SNAP-tagged human V2 receptor expressed in HEK293 cells measured after 1 hr by HTRF assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 448.95, ALogP 5.68, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1
InChIKey: BHWVLZJTVIYLIV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 27989.81 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.99, ALogP 5.97, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
InChIKey: UQMGJOKDKOLIDP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 709.58 nM (pChEMBL 6.150000095367432)
Descriptors: MW 291.99, ALogP 5.97, HBA 0, HBD 0, PSA 0, QED 0.61
Compound (SMILES): Clc1cc(Cl)c2oc3c(Cl)cc(Cl)c(Cl)c3c2c1
InChIKey: JDTUAYPJSSXDNO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 3097.42 nM (pChEMBL 5.510000228881836)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Fc1ccc(OCC2CCN(Cc3ccc4ccccc4c3)CC2)cc1
InChIKey: SNXVBAOOINCPOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 349.45, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): FC(F)(F)c1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NSLABBCHOFZJPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.4, ALogP 5, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1(C)C
InChIKey: QMXMQVFBAZCMSE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 356.46, ALogP 4.57, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: RARNNEKMSBLJMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 335.19, ALogP 3.37, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): CCCCN(CCCC)Cc1c(C)nc2cc(OC)ccc2c1O
InChIKey: ZWWQCBHVDHZKGR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 330.47, ALogP 4.66, HBA 4, HBD 1, PSA 45.59, QED 0.73
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
InChIKey: REHONNLQRWTIFF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): COc1ccc(CN2CCC(COc3ccc(F)cc3)CC2)cc1.O.O=C(O)/C=C\C(=O)O
InChIKey: LLGJQMHBZVQDNN-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.42, ALogP 4.13, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CC1=CC(=O)OC(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIKey: RVDAQMUFBMEFKC-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of acyl coenzyme A:cholesterol acyltransferase (ACAT) activity in rat liver microsome
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.48, ALogP 5.1, HBA 4, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): O.c1ccc2c(OCC3CCN(CC4CC4)CC3)ccnc2c1
InChIKey: BGVKYMWAEFTFLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 296.41, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@@H](CCl)C2
InChIKey: PPUIGVZNCXQYJZ-SECBINFHSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 226.66, ALogP 1.85, HBA 3, HBD 1, PSA 55.17, QED 0.48
Compound (SMILES): COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.42, ALogP 2.96, HBA 9, HBD 1, PSA 109.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2ccsc2)cc2cnc(Nc3ccccc3)nc21
InChIKey: WPUHUROYCYWEDW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 348.43, ALogP 4.28, HBA 6, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Clc1cc2oc3c(Cl)c(Cl)cc(Cl)c3c2cc1Cl
InChIKey: ORSUQGVCWLXKLZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.42, ALogP 6.85, HBA 1, HBD 0, PSA 13.14, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)oc1cc(Cl)c(Cl)c(Cl)c12
InChIKey: MDNZFYGATDCKRB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 219.28 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.98, ALogP 6.2, HBA 1, HBD 0, PSA 13.14, QED 0.45