lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OC(C)C)cc12
InChIKey: BAEVWIQCZILKBE-WSDLNYQXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 329.45, ALogP 3.38, HBA 3, HBD 3, PSA 87.79, QED 0.3
Compound (SMILES): CCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)c(Br)c1
InChIKey: LHDKIFNIDVFSRF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Ability to activate estrogen receptor 1-mediated transcription.
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.2, ALogP 3.86, HBA 5, HBD 3, PSA 82.28, QED 0.76
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: QTEZLPKXQWGAMA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant soluble tissue factor (unknown origin)/recombinant human factor 7a using N-methylsulfonyl-D-phe-gly arg-p-nitroaniline as substrate after 60 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.97, ALogP 2.71, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC
InChIKey: DOFJNFPSMUCECH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.37, ALogP 3.21, HBA 8, HBD 1, PSA 96.59, QED 0.69
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LNKVMRUZWGLRSF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 651.76, ALogP 5.89, HBA 8, HBD 2, PSA 139.7, QED 0.22
Compound (SMILES): Cc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: LEMPHOJARYISJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.73, ALogP 5.55, HBA 8, HBD 3, PSA 148.49, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)c3ccccn3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: ARHOSTGQGGKVFS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 671.75, ALogP 5.92, HBA 9, HBD 2, PSA 149.35, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3ccc(NC(=O)N4CCOCC4)cc3c2=O)c(F)c1
InChIKey: GDHDKBHKLQDVFR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 665.74, ALogP 4.89, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): COc1ccc(C2(OCCN3CCCC(C(=O)O)C3)c3ccccc3-c3ccccc32)cc1
InChIKey: PDWYUQWCERDHRZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT-1 expressed in thymidine kinase deficient mouse LM cells assessed as decrease in [3H]GABA uptake after 10 mins by scintillation counter method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 443.54, ALogP 4.78, HBA 4, HBD 1, PSA 59, QED 0.57
Compound (SMILES): Cc1ccc(CCC[C@H](CP(=O)(O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
InChIKey: PNOAVGXEWQIVLB-IZLXSDGUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of the Collagenase enzyme was determined from purified NSO cells.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 542.66, ALogP 4.93, HBA 3, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COc1ccc(-c2oc3cc(OC)c(O)c(OC)c3c(=O)c2OC)cc1O
InChIKey: VZPASGPLDDVYCL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.35, ALogP 2.91, HBA 8, HBD 2, PSA 107.59, QED 0.7
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: DDCUEFRQMQCTOM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 693.84, ALogP 6.93, HBA 8, HBD 2, PSA 139.7, QED 0.15
Compound (SMILES): CCCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: WXGFWVAZGIOWBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 693.8, ALogP 5.53, HBA 9, HBD 2, PSA 148.93, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3ccc4nonc4c3)n2)cc1
InChIKey: IALXIRPKVRUJQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human Phosphodiesterase 4D from peripheral blood mononuclear cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 368.35, ALogP 4.2, HBA 6, HBD 1, PSA 102, QED 0.51
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1cc(O)c(O)c(O)c1
InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.23, ALogP 0.97, HBA 7, HBD 4, PSA 158.08, QED 0.35
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: RGVQQWBCJAHMTA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 663.77, ALogP 5.9, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(OC)c1O
InChIKey: NFSSFGJGSUAWLF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCNC(=N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1
InChIKey: WFOFJUYRBUEJBI-ARDYHYPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Intracellular levels of cAMP in HEK 293 cells expressing human melanocortin 4 receptor (hMC4R)
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 601.8, ALogP 3.71, HBA 4, HBD 5, PSA 147.41, QED 0.11
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(OCC=C(C)C)cc12
InChIKey: BSTFUTCMSPDNRH-ZVHZXABRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.49, ALogP 3.94, HBA 3, HBD 3, PSA 87.79, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIKey: QTNUWEKKZHSUQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 371.35, ALogP 4.57, HBA 5, HBD 1, PSA 106.22, QED 0.42
Compound (SMILES): NC[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-FIRDEBMASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31646
Assay: Inhibition of rat GAT-2 expressed in mouse L-M(TK-) cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ULAMNEHGGQTNEE-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.62, ALogP 2.55, HBA 7, HBD 2, PSA 135.99, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CC(C(=O)C(F)(F)F)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KLTAXINXABHYMC-XBDPRNKDSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 617.49, ALogP 3.3, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): CC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: CEMBEUHBOHDWPN-CAKTUZRTSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 563.52, ALogP 2.76, HBA 10, HBD 6, PSA 207.76, QED 0.17
Compound (SMILES): CC(C)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: IVGCXWIFBNPPBW-AGQSAPNSSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 563.56, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-JOCHJYFZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: VGXYGECPCDQSNI-DINWUYGQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 613.14, ALogP 6.24, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CCCCC/N=C(/N)N/N=C/c1c[nH]c2ccc(O)nc12
InChIKey: GFTNLJUJJXRKKK-GIJQJNRQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.36, ALogP 1.7, HBA 4, HBD 4, PSA 111.68, QED 0.28
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNLUCKBWVLVJPV-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.61, ALogP 2, HBA 7, HBD 2, PSA 135.99, QED 0.53
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1O
InChIKey: XVXCSPJSXIUNQJ-SNAWJCMRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.17, ALogP 1.65, HBA 4, HBD 1, PSA 72.6, QED 0.59
Compound (SMILES): CCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: DRRPFYALBDCXPZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 665.79, ALogP 5.21, HBA 8, HBD 3, PSA 148.49, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)cc1
InChIKey: AEJPLKVXLXBIJD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro for binding affinity against angiotensin II receptor type 2 in rat midbrain membrane
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 661.82, ALogP 6.54, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): COc1ccc(C(OCCN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: VDLDUZLDZBVOAS-QFIPXVFZSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 505.61, ALogP 4.82, HBA 6, HBD 1, PSA 77.46, QED 0.37
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: SUWFXYGOTZTHAF-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.52, ALogP 2.91, HBA 9, HBD 0, PSA 89.51, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: SETFNECMODOHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 385.85, ALogP 2.27, HBA 4, HBD 3, PSA 122.12, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccccc1)C(C)(C)C
InChIKey: ROFAQOFULLWONA-FOIFJWKZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.54, ALogP 3.98, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FXNMHZRYGCGOAD-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.73, ALogP 3.84, HBA 7, HBD 2, PSA 135.99, QED 0.28
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: PRBTWKCJXZGRAL-XJBINJAOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): N[C@@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: FCVHMDURXUOCFY-SOIKWTOOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.49, ALogP 1.88, HBA 10, HBD 7, PSA 216.71, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CC(O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-NZAAYYPMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: OKJRJJXKSVCWCZ-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 377.3 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccc(C=C(C#N)C#N)cc1
InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 184.2, ALogP 2.13, HBA 3, HBD 0, PSA 56.81, QED 0.66
Compound (SMILES): O=c1c2ccccc2oc2c([N+](=O)[O-])ccc(Cn3ccnc3)c12
InChIKey: VKGUMSNSPMTJMS-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular microsome Steroid 17-alpha-hydroxylase/17,20 lyase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.29, ALogP 3.1, HBA 6, HBD 0, PSA 91.17, QED 0.33
Compound (SMILES): Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZCTSTFJRURRKJK-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.66, ALogP 2.82, HBA 7, HBD 2, PSA 135.99, QED 0.48
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)O)CC(C)C
InChIKey: IONSTZXMLPCJLY-LYKKTTPLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 400.5, ALogP 1.16, HBA 5, HBD 3, PSA 121.8, QED 0.51
Compound (SMILES): Cc1nc2ccc(NC(=O)N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC2CC2)cc1F
InChIKey: YUGKBHWDRZZXSH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 621.69, ALogP 4.87, HBA 8, HBD 2, PSA 139.7, QED 0.27
Compound (SMILES): O=C(N[C@@H]1C2CC(C3CCCC32)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-IPMVISGLSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)[C@@H](OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)[C@@H]2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-VCLKZZDRSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): Cc1ccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)cc1
InChIKey: HXAMTTDIZAWFKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
InChIKey: CMHQDSBIBSKHFP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.41, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1c(F)c(F)cc(F)c1F
InChIKey: OTOKUJHGGBIYJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CCCNC1
InChIKey: XJLSEXAGTJCILF-YFKPBYRVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey: PBJUNZJWGZTSKL-MRXNPFEDSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: H-bonding interaction between amino acid residue (Ser-133) of Sodium- and chloride-dependent GABA transporter 1TM3 and compound was determined
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZSGWAXUJSNQKLZ-WZONZLPQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 390.48, ALogP 4.85, HBA 3, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NS(=O)(=O)C(CC(=O)NO)CC(C)C
InChIKey: DJHMSJLOZQFJKZ-LYKKTTPLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.51, ALogP 0.58, HBA 6, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: WLKRWBCBYSPLIM-ZBFHGGJFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.44, ALogP 1.61, HBA 4, HBD 3, PSA 104.73, QED 0.58
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: KPCRYSMUMBNTCK-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in human 2008 cells assessed as calcein AM accumulation by cell based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: CKNATELLDRWWKR-MHZLTWQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L in a fluorescence assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.62, ALogP 4.65, HBA 5, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): CCCCCCC(CC(=O)NO)S(=O)(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC
InChIKey: IJQHRVZFTGGUJN-ZVAWYAOSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 443.57, ALogP 1.51, HBA 6, HBD 4, PSA 133.83, QED 0.2
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: VOMCOEPNWKGIBS-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.68, ALogP 3.05, HBA 7, HBD 2, PSA 135.99, QED 0.34
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIKey: IKBKZGMPCYNSLU-RGVLZGJSSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4c receptor expressed in HEK293 cells at 10-fold physiological level assessed as accumulation of cAMP
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 301.39, ALogP 2.81, HBA 3, HBD 4, PSA 85.29, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ITJNRIXBXWTMBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2c(F)c(F)cc(F)c2F)c1
InChIKey: VNJRKOFATHWJBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV)
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 348.28, ALogP 2.14, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O
InChIKey: IQVRBWUUXZMOPW-PKNBQFBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 after 28 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.44, ALogP 2.12, HBA 8, HBD 0, PSA 80.28, QED 0.65
Compound (SMILES): N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: DUQADSPERJRQBW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XHZPGCRQIJSHAV-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.79, ALogP 4.62, HBA 7, HBD 2, PSA 135.99, QED 0.23
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccc(Cl)cc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: VAQVSMUJBPTVIS-ZBAATNBSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 583.11, ALogP 6.23, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIKey: IJTODUASIQRBBU-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S in a fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.57, ALogP 4.19, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): NC[C@H]1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-PFDOBSCMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-FIRDEBMASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): O=C(N[C@@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-PFDOBSCMSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1
InChIKey: IFHXSMSQHPVVSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CCCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC)cc2)cc1
InChIKey: REQKXASGXDPANT-QHCPKHFHSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S in a fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.57, ALogP 4.02, HBA 4, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(F)(F)P(=O)(O)O)[C@H](O)c1ccccc1
InChIKey: KQPGDBVGEXAZAW-UKILVPOCSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibitory activity against Acid sphingomyelinase from bovine brain microsome
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 519.61, ALogP 6.85, HBA 3, HBD 4, PSA 106.86, QED 0.11
Compound (SMILES): O=C(N[C@@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-QLVMHMETSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)[nH]c2nccnc12
InChIKey: PRIGRJPRGZCFAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Mitogen-activated protein kinase 3
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 3.67, HBA 3, HBD 2, PSA 61.8, QED 0.76
Compound (SMILES): C[C@H]([C@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: QGKGFNHGECNPEI-VGSWGCGISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Tested in a cellular assay measuring forskolin-induced cyclic AMP accumulation in 293 cells transfected with the human NPY5 receptor
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 376.46, ALogP 5.06, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: AAASNKNLMQBKFV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): Clc1nss/c1=N\c1ccccc1
InChIKey: VBEGPXRLUXVFCG-NTMALXAHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.73, ALogP 3.09, HBA 4, HBD 0, PSA 25.25, QED 0.69
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)N(C)C(C)C)cc4c3=O)c(F)c2)cc1
InChIKey: QZIPHSUNTJRFMC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 683.81, ALogP 6.37, HBA 7, HBD 2, PSA 130.47, QED 0.18
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)cc2c1
InChIKey: PQOIDBZLMJMYCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro effective concentration tested on HEK293 cells co-transfected with ferret Dopamine receptor D2 using FLIPR assay
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 310.38, ALogP 3.02, HBA 3, HBD 1, PSA 35.16, QED 0.81
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC=C(C)C)cc1F
InChIKey: WMJROOXFIHSOGZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 663.77, ALogP 6.07, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(O)cc1
InChIKey: DXVJRTIPBNBLLB-BJMVGYQFSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.23, ALogP 1.56, HBA 5, HBD 2, PSA 117.62, QED 0.6
Compound (SMILES): CCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HGQWELUICNQGJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 578.72, ALogP 4.16, HBA 7, HBD 2, PSA 135.99, QED 0.27
Compound (SMILES): Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZTOAQHWPKLYUKM-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 564.69, ALogP 3.91, HBA 7, HBD 2, PSA 135.99, QED 0.29
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)cc(OC)c1OC
InChIKey: RFUGMMCRDMJZMS-QBFSEMIESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.81, ALogP 3.12, HBA 7, HBD 0, PSA 52.94, QED 0.81
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1
InChIKey: BTGNGJJLZOIYID-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: CWWOHKJKERHVSH-KJBVPOJVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat cytochrome P450 17A1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 339.48, ALogP 4.05, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: GRGYFXDAOZBGPF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Effective concentration against human Dopamine receptor D4
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 322.41, ALogP 2.89, HBA 4, HBD 1, PSA 44.39, QED 0.8
Compound (SMILES): Clc1ccc(N2CCN(Cc3cc4ccccn4n3)CC2)cc1
InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against dopamine receptor D3 using radioligand [3H]spiperone
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): O=C1NCN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: KJXGSCVSIAVYKU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 401.49, ALogP 4, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccccc3)n2C)n(CCC)c1=O
InChIKey: WDTJCQXFAJILPY-VAWYXSNFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: In vitro binding affinity against Adenosine A2a receptor in rat forebrain membranes by [3H]NECA (+CPA) displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 352.44, ALogP 2.89, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SQYFJGBLPQOYQQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 558.73, ALogP 4.18, HBA 7, HBD 2, PSA 135.99, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2OC)cc1)C(C)(C)C
InChIKey: WFQFQAQNCYHBTC-FUJFQHJFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 578.69, ALogP 5.58, HBA 4, HBD 3, PSA 104.73, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIKey: GPQLHGCIAUEJQK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor (unknown origin) transfected into HEK293 cells by microplate scintillation counting
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 314.29, ALogP 2.89, HBA 6, HBD 2, PSA 89.13, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3cncn3)=CCC12
InChIKey: OPPZNEHAUJDDQH-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)COCC(C)C)cc1F
InChIKey: BAECZQGANVQWAS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 665.79, ALogP 5.16, HBA 8, HBD 2, PSA 139.7, QED 0.21
Compound (SMILES): CCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: QFAHRFZHXJVCDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 665.79, ALogP 6.15, HBA 8, HBD 2, PSA 139.7, QED 0.2
Compound (SMILES): CCc1nc2ccc(NC(=O)N3CCOCC3)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: HYXATKXFYHEOJR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 679.77, ALogP 5.14, HBA 9, HBD 2, PSA 148.93, QED 0.23
Compound (SMILES): CCNC(=O)Nc1ccc2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4F)cc3F)c(=O)c2c1
InChIKey: PDKBQXLATJDSCB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 645.69, ALogP 5.21, HBA 7, HBD 3, PSA 139.26, QED 0.2
Compound (SMILES): CCc1ccc(C(=O)NS(=O)(=O)c2ccccc2-c2ccc(Cn3c(CC)nc4ccc(NC(=O)NC(C)C)cc4c3=O)c(F)c2)c(F)c1
InChIKey: FRKWBPZUTQTJCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vivo inhibitory concentration against Angiotensin II receptor, type 1 of human adrenal membrane
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 687.77, ALogP 6.16, HBA 7, HBD 3, PSA 139.26, QED 0.16
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C2Cc4cccc5cccc2c45)CC3)c1
InChIKey: OYPFPMBBUXREEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-naloxone from Opioid receptor delta 1
Measurement: Ki < 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.52, ALogP 4.17, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UJVWAHYAKCSETP-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydrase IX)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 592.75, ALogP 4.55, HBA 7, HBD 2, PSA 135.99, QED 0.24
Compound (SMILES): CCCCCCCN(C)C(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: BCUWYGBYMHYDRM-FYJGNVAPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 329.45, ALogP 3.63, HBA 3, HBD 4, PSA 87.5, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnn3)=CCC12
InChIKey: YIWNIULQOQYDHI-CEJNIXRPSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 386.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 47.78, QED 0.77
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3ccnc3)=CCC12
InChIKey: JBDFGDJIQMKOLL-QGSFHLTQSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro cytochrome P450 17A1 inhibition was assayed using the rapid acetic acid releasing assay (AARA), utilizing intact P450c17-expressing Escherichia coli or P450c17-LNCaP cells as the enzyme source.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.48, ALogP 4.87, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): O=c1[nH]c2cc(Cl)cc(Cl)c2c(=O)n1O
InChIKey: MVMRFDFKPNDLQJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): O=C(N[C@@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-XMSQKQJNSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CNCCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-AVRDEDQJSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibitory concentration against recombinant human Protein kinase C gamma isozyme
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)cc1
InChIKey: FNCOVSWSZZVFBQ-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 170.17, ALogP 1.82, HBA 3, HBD 1, PSA 67.81, QED 0.65