lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: OOVOMPCQLMFEDT-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): CNC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: HJNUQOATQYFGFP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 351.45, ALogP 2.11, HBA 3, HBD 5, PSA 128.84, QED 0.37
Compound (SMILES): CC(C)OC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1
InChIKey: GDEYPAOKQJBBOZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 380.49, ALogP 3.31, HBA 4, HBD 4, PSA 126.04, QED 0.3
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards rat Dopamine receptor D1 by [3H]SCH-23390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C=C(CO)[C@@H](O)[C@H]1O
InChIKey: OMKHWTRUYNAGFG-IEBDPFPHSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of SAH hydrolase (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 262.27, ALogP -0.79, HBA 7, HBD 4, PSA 117.42, QED 0.53
Compound (SMILES): Cc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: QUMKJDPMSLSPOM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
InChIKey: FELVKNQXOFEZOY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 292.47, ALogP 4.2, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): CCCCc1cc(NCCC)nc(NCCC)n1
InChIKey: UYWCDBMUBBSZOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.39, ALogP 3.46, HBA 4, HBD 2, PSA 49.84, QED 0.7
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF2alpha in human 786-0 cells expressing truncated HIF1alpha assessed as reduction in luciferase activity after 24 hrs by reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIKey: JJWITJNSXCXULM-YVUMSICPSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of GST-fused human recombinant Cdc25B2 (275-539) catalytic domain
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 358.48, ALogP 4.67, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): CC(C)=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: RAKJVIPCCGXHHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using benzylamine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): Nc1nc(O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: AYDSBKMPDDZABS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 440.42, ALogP 0.97, HBA 9, HBD 6, PSA 200.65, QED 0.28
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WUAOABMYANLMAG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 468.43, ALogP 0.52, HBA 9, HBD 5, PSA 208.93, QED 0.26
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CC(C)CC(C)C1
InChIKey: BUEFUOFMOXJXAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor antagonist activity, concentration which gave 50% reduction of the 5-HT-induced contractions in the guinea pig ileum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 340.85, ALogP 3.07, HBA 5, HBD 1, PSA 64.79, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: SDUXPKISILVLFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.65
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): C[n+]1cccc(C(=O)[O-])c1
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
Target: GABA-A receptor alpha-1/beta-1 (PROTEIN COMPLEX), Bos taurus
UniProt: P08220
Assay: Competitive inhibition of bovine GABAA alpha1beta1 expressed in Xenopus laevis oocytes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 137.14, ALogP -1.13, HBA 2, HBD 0, PSA 44.01, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DNQSBNFCLWHHHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 356.38, ALogP 2.07, HBA 6, HBD 2, PSA 109.98, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: QXHRGKKEMOXVOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 318.42, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3O)nc2n(CCC)c1=O
InChIKey: RQAXETYXJICKOZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.4, ALogP 2.09, HBA 7, HBD 2, PSA 102.14, QED 0.7
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to block sarafotoxin-6c (SRTX-6c) stimulated arachidonic acid release in chinese hamster ovary (CHO) cells expressing recombinant rat endothelin B (ETB) receptor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes
Measurement: Ki = 7.56 nM (pChEMBL 8.119999885559082)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): Cc1cc(O)n2nc(-c3ccccc3)cc2n1
InChIKey: QUMKJDPMSLSPOM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human reticulocyte N-terminal His6-tagged 15-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): CC(C)=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: RAKJVIPCCGXHHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by spectrophotometric analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 230.26, ALogP 3.01, HBA 3, HBD 1, PSA 50.44, QED 0.64
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DNQSBNFCLWHHHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.38, ALogP 2.07, HBA 6, HBD 2, PSA 109.98, QED 0.7
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: QXHRGKKEMOXVOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 318.42, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced twitches
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: AMTKNUDRCUERFP-DXRQPORESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.41, ALogP 2.76, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human N-terminal His6-tagged 5-lipoxygenase arachidonic acid by UV-vis spectrometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RURKEKYFHBYLDY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 421.63, ALogP 4.56, HBA 4, HBD 1, PSA 29.95, QED 0.6
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human cloned dopamine D3 receptor expressed in AtT-20 cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(O)C1
InChIKey: ZXMWHBBPOHFOLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity, concentration which gave 50% increase in the response to electrically-stimulated myenteric plexus and longitudinal muscle of the guinea pig ileum
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.8, ALogP 1.54, HBA 6, HBD 2, PSA 85.02, QED 0.63
Compound (SMILES): C#CCN(CCCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LXFPKJLLIWPMEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for the binding constant against cloned human Dopamine receptor D3 in HEK cells by displacing [3H]spiperone
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 417.6, ALogP 3.79, HBA 4, HBD 1, PSA 29.95, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of adenosine A1 receptor assessed from the ability to inhibit binding of [3H]cyclohexyladenosine to rat cerebral cortical membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity in Chinese hamster ovary (CHO) cells stably transfected with human endothelin B (ETB) receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DPDPE from mu opioid receptor in albino Sprague-Dawley rat after 90 mins by liquid scintillation
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopamine D2 receptor expressed in rat pituitary cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
InChIKey: LOCMLXSTDCXZFJ-YHELAOLJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis spectrometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 328.45, ALogP 4.85, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor of cerebral cortex using [3H]CPX as a radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DAMGO from kappa opioid receptor in albino Sprague-Dawley rat after 90 mins by liquid scintillation
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopamine D3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
InChIKey: AEXVPZYELNSRFS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 535.64, ALogP 5.81, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: POVCSYONXDMZKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.56 nM (pChEMBL 8.8100004196167)
Descriptors: MW 393.58, ALogP 3.78, HBA 4, HBD 1, PSA 29.95, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-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 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor in CD1 mouse assessed as electrically induced twitches
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCCN1CCC[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.36, ALogP 1.65, HBA 4, HBD 1, PSA 55.04, QED 0.86
Compound (SMILES): Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GPKQIEZLHVGJQH-ZXVJYWQYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.62, ALogP 4.48, HBA 5, HBD 1, PSA 78.67, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 679.78, ALogP -2.4, HBA 10, HBD 11, PSA 327.67, QED 0.03
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79