lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-PFGYYQCGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory effect against porcine Endothelin B receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor expressed in SF-12 cells
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XZQLSABETMKIGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
InChIKey: MUVARIKITYVRFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen tissue pre-incubated in buffer at 100 nM (Dopamine transporter)
Measurement: Kd = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.71, ALogP 6.24, HBA 5, HBD 0, PSA 23.77, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to PKM2 (unknown origin) assessed as oxidation of beta-NADH by spectrophotometry based LDH coupled assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Compound was tested for the inhibition of serotonin (5-HT) reuptake
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of 100 ug/ml 100% phosphatidylserine
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4[nH]3)CC2)c2ccc(F)cc2)cc1
InChIKey: YXXIVPQOYVBQQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 460.57, ALogP 6.85, HBA 2, HBD 1, PSA 28.26, QED 0.31
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1
InChIKey: XGUIEYMNFRMLPV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-blue cells coexpressing NFkappaB-SEAP reporter assessed as reduction in L18-MDP-induced NF-kappaB activation preincubated for 15 mins followed by L18-MDP stimulation and further incubated for 8 hrs by SEAP reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.55, ALogP 4.46, HBA 7, HBD 1, PSA 72.28, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
InChIKey: GTWLNJLBBONLRD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [125I]RTI55 from SERT in rat brain synaptosomes
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.55, ALogP 7.12, HBA 3, HBD 0, PSA 25.61, QED 0.28
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (type 1)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat kidney ALR1 using D,L-glycuronate as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
InChIKey: BLUAFEHZUWYNDE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase in the absence of glucose-6-phosphate dehydrogenase (G6PDH)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ZWOVBVVGJSVBEE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: The compound was evaluated for albumin associating affinity 0.7 M of FMS
Measurement: Kd = 32000 nM (pChEMBL 4.5)
Descriptors: MW 1384.52
Compound (SMILES): N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for its binding affinity against the enzyme thrombin
Measurement: Ki = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 385.2, ALogP 2.37, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: BWLSCOHOGMFEIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.53, ALogP 4.55, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MXFWGZWWOLYNTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 429.48, ALogP 3.96, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of IB-MECA agonist-mediated cAMP production in membranes of CHO cells expressing human Adenosine A3 receptor
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human fibroblast gelatinase A at pH 7.5
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: NVIJFOMRABGFQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PXLNNXUUFHRPRE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.5, ALogP 3.99, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOYAQHRLQPUEKB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 445.48, ALogP 3.8, HBA 9, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35563
Assay: Affinity at 5-hydroxytryptamine 3 receptor from rat frontal cortex using [3H]granisetron as radioligand (For granisetron = Ki(nM)=0.3+/-0.01)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: LPICDXCDOPBKBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.32, ALogP 2.02, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: DSJNSMNLGNQEBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity against NECA stimulated cAMP accumulation in CHO cells expressing human adenosine A2B receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 493.53, ALogP 4.38, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: AWAYNEMCHILZCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated from A431 (human carcinoma).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-GOXAKLKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 by isothermal titration calorimetry
Measurement: Kd = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(C)C)NC1=O
InChIKey: UMKHUVRCCMAOBN-OTPQXUHPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory effect against Human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.73, ALogP 1.12, HBA 6, HBD 7, PSA 198.59, QED 0.22
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase in fibroblasts
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-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 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: LOEYITZGURHILP-LUFPAJECSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]BH-CCK-8S from CC1 receptor expressed in guinea pig pancreatic cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 751.88, ALogP 6.61, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BVAWPBTZOQZBSS-YTZVEHKTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory effect against Human Endothelin B receptor
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 636.75, ALogP 1.37, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-XPICPDFBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory effect against porcine Endothelin B receptor
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BDGDGFUNKMWECN-MQZWXTIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory effect against Human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 646.77, ALogP 0.24, HBA 7, HBD 6, PSA 206.87, QED 0.23
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](c2cccs2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KXUDUVUGZWJNHV-PFGYYQCGSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory effect against Human Endothelin B receptor
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 650.76, ALogP 1.61, HBA 7, HBD 6, PSA 189.8, QED 0.22
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-MUIJYRPGSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinities against 5-hydroxytryptamine 2B receptor
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1CCCCCCN=C=S
InChIKey: MUVARIKITYVRFW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Dissociation constant(KD) of [3H]WIN-35428 at saturation in rat caudate-putamen tissue pre-incubated in buffer at 10 nM (Dopamine transporter)
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 462.71, ALogP 6.24, HBA 5, HBD 0, PSA 23.77, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin) Gly128, Lys207, Hie78, Asn75, Ile51, Lys367, Gly79 residues
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for the inhibition of norepinephrine (NE) reuptake
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat cerebral cortex peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: The compound was evaluated for albumin associating affinity along with 1.3 M of FMS
Measurement: Kd = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1384.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human fibroblast gelatinase B
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity at dopamine D2 receptor from rat striatum using [3H]spiroperidol as radioligand (For haloperidol Ki(nM)= 1.5+/-1.2)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIKey: AWAYNEMCHILZCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 270.72, ALogP 3.61, HBA 4, HBD 2, PSA 63.83, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UPYRHIUUCMHYRX-GOXAKLKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 977.11, ALogP 1.6, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against human steroid sulfatase in sebocytes
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type 2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-XPICPDFBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory effect against Human Endothelin B receptor
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc([N+](=O)[O-])ccc1-5
InChIKey: KDVDMQVITMTCAH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 546.49, ALogP 7.98, HBA 6, HBD 0, PSA 120.42, QED 0.09
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)ccc1F)Oc1ccccc1-3
InChIKey: ZVALABNDJZPNNC-QRVIBDJDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity (IC50) against human glucocorticoid receptor expressed in CV-1 cells
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C[C@@H]1C[C@H](C)N1C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: DUKNIHFTDAXJON-MUIJYRPGSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity towards 5-hydroxytryptamine 1E receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.45, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of His-tagged N-terminal FTO (unknown origin)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
InChIKey: IBKOZXQELVZJBY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI55 from DAT in rat brain synaptosomes
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 477.62, ALogP 7.59, HBA 3, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: XKEOGEXDEKIDNA-GIJQJNRQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: OQDVCLJHYBLHNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory concentration against 5-hydroxytryptamine 2A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 497.6, ALogP 4.1, HBA 7, HBD 1, PSA 93.81, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: NXVPVFGSKVBDIO-CJLVFECKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.94, ALogP 5.54, HBA 3, HBD 0, PSA 53.51, QED 0.48
Compound (SMILES): CO/N=C(\C#N)[C@H]1CN2CCC1CC2
InChIKey: IQWCBYSUUOFOMF-QTLFRQQHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human M4 receptor co-expressed with Galpha16 in CHO cells assessed as calcium mobilization after 60 mins by FLIPR assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 193.25, ALogP 0.85, HBA 4, HBD 0, PSA 48.62, QED 0.48
Compound (SMILES): CC(=O)NCCc1ccc(O)c(O)c1
InChIKey: OFSAJYZMIPNPHE-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 195.22, ALogP 0.78, HBA 3, HBD 3, PSA 69.56, QED 0.62
Compound (SMILES): CN(C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ASUZPWSCVLEOFK-HZHRSRAPSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK11195 from rat kidney peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.35, ALogP 6.21, HBA 3, HBD 0, PSA 53.51, QED 0.33
Compound (SMILES): COc1ccc(N(C)C(=O)/C=C2\c3nc4ccccc4cc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIKey: MHBSCCHOLYAAGS-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from rat kidney peripheral benzodiazepine receptor (type 2)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.93, ALogP 5.56, HBA 4, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): O=C(O)Cn1cccc1C(=O)c1ccccc1
InChIKey: IIBKYEGOAYTTFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.24, ALogP 1.8, HBA 3, HBD 1, PSA 59.3, QED 0.81
Compound (SMILES): CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
InChIKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 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 388.82, ALogP 1.57, HBA 7, HBD 0, PSA 91.76, QED 0.77
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: ICGRXHWXPCXIKM-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: O15770
Assay: In vitro inhibition of Plasmodium falciparum Glutathione Reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.33, ALogP 3.42, HBA 3, HBD 1, PSA 71.44, QED 0.81
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: The compound was evaluated for albumin associating affinity along with 2.1 M of FMS
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1384.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NNKNPNUOGFMYAG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 463.5, ALogP 4.16, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYEQIRAILMVJGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.38, ALogP 2.45, HBA 8, HBD 1, PSA 103.14, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: RFUWBCJNXALDEH-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of rabbit fibroblast stromelysin
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 438.57, ALogP 2.62, HBA 4, HBD 4, PSA 113.32, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
InChIKey: BXLSCEOVEPCFSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.53, ALogP 4.16, HBA 5, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1sc2sc3ccccc3[n+]2c1O
InChIKey: INBZJBYYDIOHLH-UHFFFAOYSA-O
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.57, ALogP 4.99, HBA 7, HBD 1, PSA 54.29, QED 0.26
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S
InChIKey: COHIEJLWRGREHV-XFFZJAGNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.32, ALogP 3.76, HBA 4, HBD 1, PSA 57.61, QED 0.62
Compound (SMILES): NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
InChIKey: WVFKHABTVMXMAX-DHDCSXOGSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against STS in human MCF-7 breast cancer cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 360.44, ALogP 3.25, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(O)c1)C(N)=O
InChIKey: IZDSLPGXLRWXIF-LZCJLJQNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.18, ALogP 0.2, HBA 5, HBD 4, PSA 127.57, QED 0.32
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)N(Cc1cccc(F)c1)CN2c1ccccc1)c1ccc(F)cc1
InChIKey: DXZKTRNEOISOCA-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 503.59, ALogP 5.27, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VAPSMQAHNAZRKC-PQWRYPMOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human Steroid 5-alpha-reductase type 2 using 18213 3H testosterone 210 nM as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.58, ALogP 5.1, HBA 2, HBD 2, PSA 66.4, QED 0.68