lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-RKCQUONGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-GMXZTLEESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccccc2)O1
InChIKey: GMFRNTNFNHPQRE-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.28, ALogP 4.57, HBA 4, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O
InChIKey: ZHBMQILIPHSQJF-RPBOFIJWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.52, ALogP 3.72, HBA 4, HBD 3, PSA 103.86, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
InChIKey: FMZZUYRGAFKBEJ-RPBOFIJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 444.53, ALogP 3.58, HBA 4, HBD 3, PSA 103.86, QED 0.56
Compound (SMILES): COc1c(Br)cc2c(c1Br)CN(C(=O)[C@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: VAQUOHIPGUNOLA-MSOLQXFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 8240 nM (pChEMBL 5.079999923706055)
Descriptors: MW 556.25, ALogP 3.45, HBA 5, HBD 3, PSA 113.09, QED 0.52
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O
InChIKey: PGRCDRUJAVJRKB-SJORKVTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 542.22, ALogP 3.15, HBA 5, HBD 4, PSA 124.09, QED 0.47
Compound (SMILES): C[C@H](C[C@H](NC(=O)N[C@@H](C[C@@H](C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XQSFUWWZMNQGGW-NGJRWZKOSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 1285 nM (pChEMBL 5.889999866485596)
Descriptors: MW 348.31, ALogP -0.59, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 1 receptor
Measurement: EC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 1095.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@H]1F
InChIKey: LFSGVDMIBZBPPJ-QCFOWSJWSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 283.26, ALogP -1.37, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): C[C@@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CTHNSQKRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibitory activity measured against [3H]DPDPE (Opioid receptor delta 1 ligand) in rat brain using radioreceptor binding assays.
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-NAACQRFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CC(=O)OC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HJKKWIJTYBPLCJ-DZGCQCFKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 62.9 nM (pChEMBL 7.199999809265137)
Descriptors: MW 281.78, ALogP 2.94, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: LHXPQYYVOQDESS-RHNYDSOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 387.52, ALogP 5.03, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: KXDGVOMWEJNZDH-SVOMHHGBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 885.98, ALogP 2.58, HBA 10, HBD 9, PSA 271.75, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@H]1O)C(=O)O
InChIKey: NFIKZROQWRUGJB-KMPBPIROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.72, ALogP 0.12, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@@H]1O)C(=O)O
InChIKey: UBYPEAFMSXTETH-QXCXRDNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 639.75, ALogP 0.51, HBA 8, HBD 8, PSA 220.18, QED 0.14
Compound (SMILES): COC(=O)[C@H]1CC2NC1CC[C@@H]2O
InChIKey: RBNCUEUQSXNQHU-UMULYZNJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in membranes of CHO cells transfected with Muscarinic acetylcholine receptor M2
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 185.22, ALogP -0.34, HBA 4, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)[S@@+]([O-])C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: UCHZGYCIIFATFO-ASRFGWOLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): O=C1C[C@]2(CC[C@@H](OCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: INMMDUIABIZQGC-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)N2C(=O)CC2[S+]1[O-]
InChIKey: VXZMLKGJFGWXGV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its inhibitory effect against Human leukocyte elastase (HLE)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.33, ALogP 1.28, HBA 4, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)C(=Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-ZPBPIPJNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)C(=Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: GKJDKQMSFOKPDW-GGNAOJQISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Compound measured for half-maximal inhibition of specific binding of [125I]-Bolton Hunter CCK-26-33 to CCK-A receptor in the rat pancreas.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(O)CC/C=C\CC[C@@H]1[C@@H](c2cccnc2)[S@+]([O-])C[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIKey: UCHZGYCIIFATFO-DGCUIKEHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane receptor antagonist activity was determined by inhibition of U-46619 induced aggregation of washed human platelets
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 489.64, ALogP 5.95, HBA 4, HBD 1, PSA 82.48, QED 0.27
Compound (SMILES): O=C1C[C@]2(CC[C@H](OCc3ccccc3)CC2)OC=C1c1ccccc1
InChIKey: INMMDUIABIZQGC-UHGJSFDGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor using radiolabeled ligand [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 4.92, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): CCCc1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: LIVPIXYPZUWCBQ-AFESJLNVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 494.7, ALogP 6.31, HBA 5, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): CN1C2CCC1[C@H](C=CCl)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: TUWFHUVJRFWFJU-LVDPKSTMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]mazindol from dopamine transporter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.24, ALogP 4.66, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Br.C[S+](CCC(N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: QMIKRQPBIOKFGN-KUVMZGAJSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated to inactivate the human AdoMet-DC; value ranges from 10.7 to 62.7 uM
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 399.45, ALogP -1.92, HBA 10, HBD 5, PSA 182.63, QED 0.33
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: PBLQRXNBEFQESB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  3160 nM (pChEMBL 5.5)
Descriptors: MW 528.44, ALogP 6.33, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): CCCCCc1c(-c2ccc(OC)c(OC)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F
InChIKey: BVPOUJNRCSVELG-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  7431 nM (pChEMBL 5.129000186920166)
Descriptors: MW 408.54, ALogP 5.55, HBA 5, HBD 0, PSA 45.51, QED 0.39
Compound (SMILES): CCCCCNC(=O)C(c1cccc2ccccc12)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: QJOBZWSVWBPTCV-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2827 nM (pChEMBL 5.548999786376953)
Descriptors: MW 465.55, ALogP 5.71, HBA 5, HBD 1, PSA 77.13, QED 0.3
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCC2CCCCC2)cc1
InChIKey: FTHAFMYRINDSEL-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 345.45, ALogP 4.59, HBA 5, HBD 1, PSA 63.59, QED 0.73
Compound (SMILES): CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: BSUMCRBYUZFQAJ-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6120 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 403.52, ALogP 4.88, HBA 3, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: GBMMLRTZTUHUIF-BVAGGSTKSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8270 nM (pChEMBL 5.081999778747559)
Descriptors: MW 419.52, ALogP 4.58, HBA 4, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: OBXMUIMDQTYXJL-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  3341 nM (pChEMBL 5.47599983215332)
Descriptors: MW 511.58, ALogP 6.23, HBA 5, HBD 1, PSA 77.13, QED 0.28
Compound (SMILES): COc1ccc(-c2cc3nc(NCCN4CCCC4)n(C)c(=O)c3s2)cc1OC
InChIKey: LNWALKDWPPKWLM-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  11560 nM (pChEMBL 4.936999797821045)
Descriptors: MW 414.53, ALogP 3.19, HBA 8, HBD 1, PSA 68.62, QED 0.64
Compound (SMILES): CC(=O)c1cccc2c1OC(C)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: OQDAVYUWUGKWLZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5630 nM (pChEMBL 5.249000072479248)
Descriptors: MW 329.78, ALogP 3.86, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CC(=O)N1CCN(c2cc(C)nc3cc(-c4cccc(F)c4)nn23)CC1
InChIKey: HRUIKXFTRRWYKD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay..   (Class of assay: confirmatory) 
Measurement: EC50 = 0.02338 nM (pChEMBL 10.630000114440918)
Descriptors: MW 353.4, ALogP 2.51, HBA 5, HBD 0, PSA 53.74, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCc1onc(-c2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIKey: VFBXMCVOIPVZES-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1160 nM (pChEMBL 5.935999870300293)
Descriptors: MW 377.35, ALogP 3.02, HBA 7, HBD 2, PSA 144.8, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(-c2ccccc2)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NZGCEWTXLXXNSZ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1668 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 477.56, ALogP 5.83, HBA 5, HBD 1, PSA 77.13, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2C(F)(F)F)C(NCc2ccc(OC)cc2)=NC1c1cccc(C(F)(F)F)c1
InChIKey: BKTOKKILMYECOU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. TRFRET-based biochemical high throughput dose response assay for small molecules that bind to the HIV-1-gp120 binding antibody, PG9. (Class of assay: confirmatory) 
Measurement: IC50  67046 nM (pChEMBL 4.173999786376953)
Descriptors: MW 591.55, ALogP 6.88, HBA 6, HBD 1, PSA 63.16, QED 0.24
Compound (SMILES): c1ccc(CCNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1
InChIKey: MAJTYCMZKVEQLD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 353.43, ALogP 4.26, HBA 5, HBD 1, PSA 63.59, QED 0.56
Compound (SMILES): CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIKey: ZPGDFOJUIXQMMP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5770 nM (pChEMBL 5.238999843597412)
Descriptors: MW 466.35, ALogP 2.9, HBA 5, HBD 1, PSA 107.34, QED 0.73
Compound (SMILES): C#CCN(C[C@H]1[C@H](OC(=O)NC2CCCC2)[C@H](OC(=O)NC2CCCC2)C[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1
InChIKey: RDEHPVFRMAWZGQ-UPYFENACSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 704.85, ALogP 4.52, HBA 8, HBD 2, PSA 151.42, QED 0.27
Compound (SMILES): O=C(CC1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4ccccc4c3CCN2C1=O)NCc1cccc(C(F)(F)F)c1
InChIKey: WSUHBEUCHJIHQF-MTMXIJGSSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8040 nM (pChEMBL 5.09499979019165)
Descriptors: MW 664.77, ALogP 5.94, HBA 4, HBD 2, PSA 94.74, QED 0.31
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12
InChIKey: XISMXQJXDBDZSJ-UHFFFAOYSA-N
Target: Cytochrome P450 4F2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78329
Assay: Inhibition of recombinant human CYP4F2 expressed in baculovirus-infected insect cells in presence of arachidonic acid and NADPH incubated for 15 mins by jump-dilution assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 290.24, ALogP 4.48, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): CCOC(=O)[C@]12Cc3ccc(C)cc3[C@H]1N(C1CCCCC1)C(=O)c1cc(OC)ccc12
InChIKey: NHXPQRRVWUTAQQ-SQHAQQRYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5700 nM (pChEMBL 5.24399995803833)
Descriptors: MW 433.55, ALogP 4.89, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: ZDTNKHNZNGPMJY-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)C(c1cc2ccccc2o1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: KMZVPYBFECAAEE-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 467.53, ALogP 5.44, HBA 6, HBD 1, PSA 90.27, QED 0.37
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C)o1
InChIKey: WDGNCIKLOCPBEJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17200 nM (pChEMBL 4.763999938964844)
Descriptors: MW 318.29, ALogP 2.6, HBA 6, HBD 1, PSA 111.68, QED 0.51
Compound (SMILES): CCC(c1nc2ccccc2[nH]1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: NHWIYXNGWYWBAJ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  3974 nM (pChEMBL 5.401000022888184)
Descriptors: MW 370.41, ALogP 4.53, HBA 5, HBD 1, PSA 76.71, QED 0.5
Compound (SMILES): Cc1cc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc12
InChIKey: IHAALOSTTDBLBM-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.5, ALogP 5.08, HBA 3, HBD 1, PSA 31.4, QED 0.57
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)c1ccc(-c2ccc(F)c(F)c2)c2ccoc12
InChIKey: ACPYWUVVAGNCOF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 34540 nM (pChEMBL 4.460000038146973)
Descriptors: MW 399.34, ALogP 5.59, HBA 2, HBD 1, PSA 42.24, QED 0.46
Compound (SMILES): CCC1Nc2ncnc(N3CCCCC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIKey: FLDACYHRSIBDFA-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 385.9, ALogP 3.86, HBA 5, HBD 1, PSA 61.36, QED 0.87
Compound (SMILES): COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2
InChIKey: MGJXLAPIIOKKNS-HLADLETHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2491 nM (pChEMBL 5.599999904632568)
Descriptors: MW 504.63, ALogP 4.41, HBA 5, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)cn2c(-c3ccc(F)cc3)cnc12
InChIKey: YPFNZWMJZRERKF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35863 nM (pChEMBL 4.445000171661377)
Descriptors: MW 423.47, ALogP 4.17, HBA 5, HBD 1, PSA 80.54, QED 0.53
Compound (SMILES): CCCCCNC(=O)C(c1ccc(C(F)(F)F)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: CZITZLPKDOIEAQ-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2914 nM (pChEMBL 5.535999774932861)
Descriptors: MW 483.49, ALogP 5.57, HBA 5, HBD 1, PSA 77.13, QED 0.33
Compound (SMILES): COc1ccc(-c2cc3nc(C)c(C)c(N4CCN(C(=O)c5ccsc5)CC4)n3n2)cc1
InChIKey: AOOIESHWXUJQJB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1790 nM (pChEMBL 5.747000217437744)
Descriptors: MW 447.56, ALogP 4.05, HBA 7, HBD 0, PSA 62.97, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccccc1F)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: FJRLTZKWQAXEAI-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2265 nM (pChEMBL 5.644999980926514)
Descriptors: MW 419.46, ALogP 4.3, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): Cc1ccsc1-c1cc2nc(NCCCN(C)C)n(C)c(=O)c2s1
InChIKey: PMMLKVSDQLNBIJ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 362.52, ALogP 3.4, HBA 7, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): OCC1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1
InChIKey: VGPKJHVAVZKEKA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of GFP-tagged HIF1alpha expressed in human U2OS cells assessed as HIF1alpha nuclear translocation by high content imaging assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 347.42, ALogP 2.81, HBA 6, HBD 1, PSA 75.03, QED 0.78
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIKey: UHILQSVKIPUHLB-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 394.47, ALogP 4.24, HBA 3, HBD 1, PSA 31.4, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN(c2cc(Cc3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: FTYJGNRACCWPCW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCB1 screen, ABCG2 counter-screen. Follow-up assay for Set 2. (Class of assay: confirmatory) 
Measurement: EC50  4210 nM (pChEMBL 5.375999927520752)
Descriptors: MW 497.99, ALogP 5.2, HBA 6, HBD 0, PSA 66.88, QED 0.33
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)nn2c(N2CCN(C(=O)c3ccsc3)CC2)c1C
InChIKey: WCBVGHLPTGRKFF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  560 nM (pChEMBL 6.251999855041504)
Descriptors: MW 451.98, ALogP 4.69, HBA 6, HBD 0, PSA 53.74, QED 0.45
Compound (SMILES): Cc1cnc(C(=O)Nc2c(O)n[nH]c2-c2ccccc2)cn1
InChIKey: JEEVIVUDFMMJEE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  30300 nM (pChEMBL 4.519000053405762)
Descriptors: MW 295.3, ALogP 2.13, HBA 5, HBD 3, PSA 103.79, QED 0.69
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C/C=C\I
InChIKey: QPBQHWRLVDNKCB-PLVMTXDNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 409.31, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1ccc2c(c1)-c1c(ccn1C[C@H](C)N)C2
InChIKey: OTCPUISFVUWAGR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.32, ALogP 2.42, HBA 3, HBD 1, PSA 40.18, QED 0.77
Compound (SMILES): C[C@H](N)Cn1ccc2c(Cl)c(F)ccc21
InChIKey: BJHBBPWFHWHWOG-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Efficacy (pEC50) was evaluated for 5-HT2C receptor-mediated stimulation of IP3 formation in vitro in choroid plexus of the rat
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): C[C@@H]1C[C@@H](N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SRXWNPSUBPQINT-NYMZXIIRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Binding affinity against alpha-L-fucosidase in bovine kidney was determined
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12.CO
InChIKey: NROBMRABQFGRAL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at cloned human adenosine A3 receptor expressed in HEK293 cells was determined using [125I]AB-MECA as radioligand
Measurement: Ki = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 456.89, ALogP 4.04, HBA 8, HBD 2, PSA 123.65, QED 0.47
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-RUZDIDTESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CCCN1CCC2Cc3c(O)cccc3CC21
InChIKey: DYVLYWKEJHHXOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was tested for agonistic activity against D2 receptor from cloned CHO cells, used [3H]U-86170 as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)OC2
InChIKey: OVLSREDRLCJLHH-XFNCPJSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibitory activity towards mouse butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 406.33, ALogP 2.34, HBA 8, HBD 1, PSA 108.85, QED 0.61
Compound (SMILES): [11CH3]Sc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIKey: YVKDUIAAPBKHMJ-AANZQFEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Selectivity for norepinephrine transporter
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.45, ALogP 4.69, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-GDBMZVCRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[N+](C)(C)C[C@H](N)CC(=O)[O-]
InChIKey: DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of rat CPT2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 160.22, ALogP -1.84, HBA 3, HBD 1, PSA 66.15, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-SBHAEUEKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: FSSAYAPHELHNQD-KKJWGQAZSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: SZJRAVQDIZTUPM-WJKBNZMCSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: WQBAJJUMZMRMSM-VRWYXATPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: NUMNASDCUREGFZ-VRWYXATPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Concentration required to inhibit the specific binding of [125I]BH-ELE to Neurokinin-3 (NK-3) receptor in rat brain synaptosomes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 1373.69
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: JIUMPKHLZSBSMZ-YNDBEVAQSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@@H]1O)C(=O)O
InChIKey: NFIKZROQWRUGJB-MEBNVULWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against rat kappa-opioid receptor expressed in CHO cells was determined by competitive inhibition of 2 nM [3H]-U 69593
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 625.72, ALogP 0.12, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)O
InChIKey: UBYPEAFMSXTETH-LDTXEAIHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against rat kappa-opioid receptor expressed in CHO cells was determined by competitive inhibition of 2 nM [3H]-U 69593
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 639.75, ALogP 0.51, HBA 8, HBD 8, PSA 220.18, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-OXCVABKISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-PWOKGZDBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 3 of male guinea pig lung membrane
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-OPNVAXOVSA-N
Target: Cellular retinoic acid-binding protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: P22935
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 2
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O
InChIKey: ZHBMQILIPHSQJF-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 462.52, ALogP 3.72, HBA 4, HBD 3, PSA 103.86, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
InChIKey: FMZZUYRGAFKBEJ-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.53, ALogP 3.58, HBA 4, HBD 3, PSA 103.86, QED 0.56
Compound (SMILES): COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: VAQUOHIPGUNOLA-ROUUACIJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.25, ALogP 3.45, HBA 5, HBD 3, PSA 113.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-PMACEKPBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O
InChIKey: PGRCDRUJAVJRKB-IRXDYDNUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacing 125 I-DPDYN
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 542.22, ALogP 3.15, HBA 5, HBD 4, PSA 124.09, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AIQXTLEGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from Melanocortin 4 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F
InChIKey: LFSGVDMIBZBPPJ-HRJHIDMESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of S-adenosyl-homocysteine (AdoHcy)hydrolase from rabbit erythrocytes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.26, ALogP -1.37, HBA 8, HBD 4, PSA 130.31, QED 0.53