lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C2CCC1C(C(N)=O)C(c1ccc(Cl)cc1)C2
InChIKey: RXHGLHSLIXXQJE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.78, ALogP 2.39, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): COC(=O)c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: DPAOSJVQJAIHRV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.44, ALogP 5.2, HBA 5, HBD 1, PSA 59, QED 0.48
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)Cc2ccccc2)cc1)c1cccnc1
InChIKey: GDADGKYHLMMBAW-KIBLKLHPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.59, ALogP 4.43, HBA 4, HBD 2, PSA 96.36, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: CIWXNRVCXQIBPC-KTZMUZOWSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.01, ALogP 4.94, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: ZJZSLRMNGAAIAC-GZIVZEMBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.95, ALogP 5.22, HBA 4, HBD 2, PSA 96.36, QED 0.43
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c(Cl)cc2-c2ccc(F)cc2)cc1
InChIKey: NCLSKVQOUAAIPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 349.81, ALogP 4.54, HBA 2, HBD 1, PSA 49.93, QED 0.75
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1)C(F)(F)F
InChIKey: SWHZNINAWOZUQV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.75, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: AEQCWMUYNNFLBM-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 417.43, ALogP 5.42, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): OC(CN(Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: BVVGUOYIIURDIP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 517.4, ALogP 6.37, HBA 5, HBD 1, PSA 51.16, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccc(I)c2)CC1
InChIKey: GJXPGIMBBKOOPF-VAWYXSNFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)c(C)c1
InChIKey: SOUOKSHPPGIZRL-MWRNPHMMSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.64, ALogP 5.21, HBA 4, HBD 2, PSA 96.36, QED 0.36
Compound (SMILES): CC(=O)/C=C1/C(=O)Nc2ccccc21
InChIKey: AQPYUQKKKCLZAT-RMKNXTFCSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibitory activity against Plasmodium falciparum cyclin dependent protein kinase, Pfmrk
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 187.2, ALogP 1.61, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): NC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: NEJDMJAJYOXVJF-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.02, ALogP 4.34, HBA 4, HBD 2, PSA 102.15, QED 0.4
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccccc1Br
InChIKey: VNTZPQSLIJCQKU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine.
Measurement: Ki = 95.69 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.33, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SCCSC[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: YQNZELNRCAEXEY-DHILHQQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 1380.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(C)=O)cc2)CC1
InChIKey: DVVWNKJEEQHCFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 409.53, ALogP 3.23, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2cccs2)CC1.O=C(O)C(=O)O
InChIKey: NWQYEPONIAYYJO-ASTDGNLGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 399.56, ALogP 3.49, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(O)CCO/N=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: GUTGDFJEUBLDBQ-SLEBQGDGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.97, ALogP 3.5, HBA 6, HBD 2, PSA 117.95, QED 0.24
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C/I)c1ccccc1
InChIKey: MMUQVFDMUDOFSH-UCPUOCAQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]-QNB as radioligand from rat heart tissue
Measurement: Kd = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.28, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1ccccc1)C(F)(F)F
InChIKey: NMRRDQBVICTNEI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 363.3, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
InChIKey: NMPOSNRHZIWLLL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.38, ALogP 2.26, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CC(NC(=O)c4ccc5ccccc5c4)CC3C2)CC1.O=C(O)C(=O)O
InChIKey: DCDMKUCJUXWAIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 469.63, ALogP 4.96, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: FWPPLEXUCNFYBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.6, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccsc2)CC1
InChIKey: APNJSCJYYJPREB-CMDGGOBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.56, ALogP 3.49, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: AERMYTSNNRHMDS-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.03, ALogP 5.03, HBA 5, HBD 1, PSA 85.36, QED 0.3
Compound (SMILES): O=C(O)c1cccc(/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)c1
InChIKey: FVCQVNNARRQDCP-OVVQPSECSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.02, ALogP 5.54, HBA 4, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: PHEUETCAYVRPIK-MUDSWDHVSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.98, ALogP 4.9, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: LECUUDCCVOYUHG-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.47, ALogP 5.2, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HOYSEOCCEVHZSJ-YCRREMRBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1ccc(Cc2cn(Cc3ccc(O)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1
InChIKey: ZKILOUUCRGDELO-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of insulin receptor mediated mitogenesis of NIH3T3 cells
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 419.44, ALogP 2.64, HBA 7, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1
InChIKey: USFHMQUNULPGAQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P15208
Assay: Inhibition of insulin receptor mediated mitogenesis of NIH3T3 cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.47, ALogP 2.94, HBA 7, HBD 1, PSA 98.05, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSCCSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WJOUPUVSUGSQGN-DHILHQQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity at mu opioid receptor in guinea pig brain by [3H]DAMGO displacement.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1380.72
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(C)c2)CC2CCC1N2C
InChIKey: VMITZEMDDZVHBZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COc1cc(-c2cc3c(nn2)-c2ccccc2C3=O)ccc1O
InChIKey: HGBXMJJMINWUNO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.31, ALogP 3.07, HBA 5, HBD 1, PSA 72.31, QED 0.62
Compound (SMILES): O=C(O)c1ccc(/C=C(\c2ccc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc2)c2cccnc2)cc1
InChIKey: CNJDBFHUIFFSQK-OVVQPSECSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.02, ALogP 5.54, HBA 4, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1
InChIKey: JZNBODXUPHFMIR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-M)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.41, ALogP 4.97, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CC(C)(O)c1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: OZYIHHXXMLAIJB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 445.48, ALogP 5.64, HBA 4, HBD 2, PSA 52.93, QED 0.47
Compound (SMILES): OC(CN(Cc1cccc(C2CC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: KIBKXORMJPVXKP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.47, ALogP 6.29, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): O=C(O)CCC/C=C(\CCCNS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1
InChIKey: BHULVFAMAJBLNZ-FZSIALSZSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.93, ALogP 4.13, HBA 4, HBD 2, PSA 96.36, QED 0.53
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: XEUYFOLKGOPVIB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.29, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): OC(CN(Cc1ccc(-c2ccccc2)cc1)c1cccc(F)c1)C(F)(F)F
InChIKey: VQZKHHNMFFLDLV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.39, ALogP 5.42, HBA 2, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: VSWBBUWHPLHOIX-OBGWFSINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 485.63, ALogP 5.22, HBA 5, HBD 1, PSA 54.04, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccccc2CNC(=O)c2ccc3ccccc3c2)CC1.O=C(O)C(=O)O
InChIKey: KCOSUGXOVNKXMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(Cc2cccc(CNC(=O)c3ccc4ccccc4c3)c2)CC1.O=C(O)C(=O)O
InChIKey: XIEUIDUUQKULBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.6, ALogP 5.1, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: CNDITQVEPOHLRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 326.28, ALogP 4.37, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(/C=C/C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2)CC1
InChIKey: ICGNIALTNZWGJF-FLFKKZLDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 708.95, ALogP 5.17, HBA 8, HBD 2, PSA 89.62, QED 0.14
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(C)c(C)cc12
InChIKey: QYDDTEVBIYQMGD-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 274.32, ALogP 3.52, HBA 3, HBD 3, PSA 77.76, QED 0.75
Compound (SMILES): OC(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: MMDFRNFDFSNOJN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for dopamine transporter was determined in rat striatal membrane
Measurement: Ki = 463.6 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.48, ALogP 5.05, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): OC(CN(Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: ITGPNZOEGLNTQZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 473.39, ALogP 6.57, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: UDJDZBKDACDLLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 L100I mutant
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 433.92, ALogP 2.87, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)C(=O)O
InChIKey: FJEULEYUVHBLOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/C=C/c2ccccc2)CC1
InChIKey: IOIJPOKENALSRI-VMUIEEQSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.57, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.36
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIKey: ASLWQKCVXKAGOH-VVAXDPKNSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.56, ALogP 4.35, HBA 4, HBD 2, PSA 96.36, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: PWYAMFWGADVMGC-SDNWHVSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 423.56, ALogP 3.44, HBA 5, HBD 1, PSA 54.04, QED 0.47
Compound (SMILES): CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
InChIKey: GFBKORZTTCHDGY-UWVJOHFNSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.64, ALogP 3.47, HBA 5, HBD 0, PSA 43.86, QED 0.6
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
InChIKey: QHYRELLXJDJBHO-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Br)c3)cc21
InChIKey: QJWHHMRBGUTLMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 337.18, ALogP 4.12, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(C2CCCCC2)N2CCNCC2)cc1
InChIKey: GNWZLSOWHKZQEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 357.54, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3ccccc23)N2CCNCC2)cc1
InChIKey: GDQOGZJEMVCJCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3ccccc3c2)N2CCNCC2)cc1
InChIKey: MWVMUDNSSJWKEV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.55, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
InChIKey: PLIGPBGDXASWPX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.45, ALogP 4.25, HBA 2, HBD 0, PSA 8.17, QED 0.81
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc(F)c2)N2CCNCC2)cc1
InChIKey: XKUBARQOTAUWNS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 5647 nM (pChEMBL 5.25)
Descriptors: MW 369.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): OC(CN(Cc1cccc(C2CCCC2)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: RICDYPGUGQLMLN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 455.52, ALogP 7.07, HBA 3, HBD 1, PSA 32.7, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.O=C(O)C(=O)O
InChIKey: CYJSKRQQVNFOIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.46, ALogP 2.5, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIKey: KHQYDHFXPAZDBK-MBAGFTIUSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.04, ALogP 5.26, HBA 4, HBD 2, PSA 96.36, QED 0.38
Compound (SMILES): CNC(=O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
InChIKey: YERVHMNPCKNRIB-KXEZBXAJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.05, ALogP 4.6, HBA 4, HBD 2, PSA 88.16, QED 0.38
Compound (SMILES): Cc1cc(=O)c(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: YUVRVXXCTMNNES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 340.4, ALogP 3.69, HBA 4, HBD 0, PSA 64.35, QED 0.73
Compound (SMILES): CC(C)Cc1cccc(CN(CC(O)C(F)(F)F)c2cccc(Oc3ccccc3)c2)c1
InChIKey: PLHQHZARAHITPN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.51, ALogP 6.61, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): O=C(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1
InChIKey: FUCSGPNUUZYBHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 280.75 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.41, ALogP 4.42, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: KCTNGNPVURILGU-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
InChIKey: VNWSJGQXBGKBED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): COc1cc(N(Cc2cccc(SC(F)(F)F)c2)C[C@@H](O)C(F)(F)F)cc(OC)c1OC
InChIKey: PKXHKSUTOFGDQB-QGZVFWFLSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.45, ALogP 5.25, HBA 6, HBD 1, PSA 51.16, QED 0.39
Compound (SMILES): C=CCN1CCC(=C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: FLCINJYFGQFRNS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [125I]FK33824 as radioligand.
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.56, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1ccc(Cl)c(Cl)c1
InChIKey: CDDODAHZNGOHJP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 249.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): OC(CN1C2CCC1CC(c1ccccc1)C2)c1c(Cl)cccc1Cl
InChIKey: YZSQCQQXQNXTIO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was done in guinea pig membranes by labeling the binding site with [3H](+)-pentazocine
Measurement: Ki = 302.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.33, ALogP 5.44, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: IXSANGWVTZFLAC-UBLJBVQWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 757.98, ALogP 2.31, HBA 7, HBD 4, PSA 174.25, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: VIFMQSHLKCQLIU-HEESVJHSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 781.96, ALogP 2, HBA 8, HBD 5, PSA 202.4, QED 0.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCC=NN2C1=O
InChIKey: JDOMSHIFFAUNHK-FZTIRJJLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Concentration required to displace 50% of [3H]arginine vasopressin from rat liver arginine vasopressin 1A (AVP-V1a) site.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 742.92, ALogP 1.52, HBA 8, HBD 4, PSA 186.61, QED 0.3
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCCN3CCN(c4ccccc4OC)CC3)ccc2c1.O=C(O)C(=O)O
InChIKey: XMTZXXGGLDZXRN-BOXHHOBZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 461.61, ALogP 4.29, HBA 5, HBD 1, PSA 54.04, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2I)CC1
InChIKey: HDDXRHHMVMEBSC-OUKQBFOZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 519.43, ALogP 4.03, HBA 4, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): OC(CN(Cc1cccc(Oc2ccccc2)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: UUHFQOLFJDRABV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% inhibition of cholesteryl ester transfer protein in presence of buffer.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 485.42, ALogP 6.3, HBA 4, HBD 1, PSA 41.93, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2cccc3cnccc23)N2CCNCC2)cc1
InChIKey: WAXHVFCFNPHKLK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccccc2Cl)CC1.O=C(O)C(=O)O
InChIKey: OLNQKQKHBIUIME-UEIGIMKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human dopamine receptor D2 by displacing [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 427.98, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)Oc2ccccc2)N3C)cc1
InChIKey: HIQHQNWJRSNELD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 5833 nM (pChEMBL 5.230000019073486)
Descriptors: MW 335.45, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CC2)N3C)cc1
InChIKey: LJQDDHCTODTELH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 299.41, ALogP 3.27, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCCC2)N3C)cc1
InChIKey: PSQGGMTYCHMOPL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 2628 nM (pChEMBL 5.579999923706055)
Descriptors: MW 327.47, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCOC(=O)c1ccc(N)cc1
InChIKey: IUWVALYLNVXWKX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 193.25, ALogP 2.23, HBA 3, HBD 1, PSA 52.32, QED 0.45
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: FQCPPVRJPILDIK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.28, ALogP 4.42, HBA 3, HBD 3, PSA 81.24, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc3cccnc3c2)N2CCNCC2)cc1
InChIKey: BAFDHSPBWFCCGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 1016 nM (pChEMBL 5.989999771118164)
Descriptors: MW 402.54, ALogP 3.71, HBA 4, HBD 1, PSA 48.47, QED 0.68
Compound (SMILES): Cc1ccc2c(C(=O)O)c(O)c(O)c(C)c2c1
InChIKey: FHHJESSFWGDUOG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: inhibitory activity against Plasmodium falciparum LDH (pLDH)
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 232.24, ALogP 2.57, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O
InChIKey: CRBYNQCDRNZCNX-DUXPYHPUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.25, ALogP 2.11, HBA 6, HBD 5, PSA 118.22, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(Cl)cc1
InChIKey: NPDXBNMNUDCDHM-LREOWRDNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 274.7, ALogP 3.65, HBA 3, HBD 2, PSA 57.53, QED 0.51
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)Cc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: XFXPUWOLCHWDGB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.32, ALogP 5.41, HBA 4, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): OC(CN(Cc1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)c1cccc(Oc2ccccc2)c1)C(F)(F)F
InChIKey: GVJRUZDMACFHFH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% Inhibition against Cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 553.42, ALogP 6.72, HBA 4, HBD 2, PSA 52.93, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccccc2)cc1)c1cccnc1
InChIKey: CPFQQGFWCIINTC-YSURURNPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 450.56, ALogP 4.29, HBA 4, HBD 2, PSA 96.36, QED 0.42
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 4738 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1OC
InChIKey: HLSUULIHORSRIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.33, ALogP 3.37, HBA 5, HBD 0, PSA 61.31, QED 0.58
Compound (SMILES): CCCc1c(O)c(O)c(C(=O)O)c2cc(Cc3ccccc3)c(C)cc12
InChIKey: LVPYVYFMCKYFCZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: inhibitory activity against Human Lactate Dehydrogenase (LDH-H)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.41, ALogP 4.8, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2ccc(/C(=C\C(=O)NCC(=O)O)c3cccnc3)cc2)cc1
InChIKey: NSSWDSHYFAAKHJ-HZHRSRAPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 479.56, ALogP 2.54, HBA 5, HBD 3, PSA 125.46, QED 0.38
Compound (SMILES): OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(F)c1)C(F)(F)F
InChIKey: PJKBFQQTQSEBNP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP-mediated transfer of [3H]CE from HDL to LDL
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.29, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIKey: ZOXALLPUHZUAPV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Concentration required for 50% Inhibition against Cholesteryl ester transfer protein in presence of human serum
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 463.3, ALogP 5.41, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)c1cccnc1
InChIKey: KVNYICIYEISPHS-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 518.56, ALogP 5.31, HBA 4, HBD 2, PSA 96.36, QED 0.34
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: GJFQNIZIFIUOHN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.17, ALogP 4.66, HBA 3, HBD 0, PSA 42.85, QED 0.51
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(Cl)c3)cc21
InChIKey: GBDGQUMCZLAFBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Ability to inhibit Monoamine oxidase B enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.73, ALogP 4.01, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(C)cc2)N2CCNCC2)cc1
InChIKey: DZRRVROYJXYKPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 7092 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.52, ALogP 3.47, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: WGQLQLVNMRNWRA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.94, ALogP 3.82, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHO cell by Betaplate scintillation counting
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in HeLa cells was determined using [3H]5-HT
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): O=S(=O)(NCCc1ccc(/C(=C\CCCc2nnn[nH]2)c2cccnc2)cc1)c1ccc(Cl)cc1
InChIKey: LQZKCALSANZAMX-ZXKDJJQISA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 509.04, ALogP 4.22, HBA 6, HBD 2, PSA 113.52, QED 0.29
Compound (SMILES): Cc1ncccc1OC[C@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha7 using [125I]alpha-bungarotoxin in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCN(CCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WICGPTMBFXQNBE-IOXBOXJCSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.06, ALogP 5.67, HBA 4, HBD 1, PSA 87.57, QED 0.32
Compound (SMILES): CCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIKey: TVMXSNRHWWGXFV-GZIVZEMBSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.57, ALogP 4.03, HBA 4, HBD 2, PSA 96.36, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccc(OC)cc2)N2CCNCC2)cc1
InChIKey: BKLZDRDOQQEQOQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 as radioligand
Measurement: IC50 = 4538 nM (pChEMBL 5.340000152587891)
Descriptors: MW 381.52, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.8