lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](c2n[nH]c3cncnc23)[C@H](O)[C@@H]1O
InChIKey: NDEAHYLKDSBDCS-KBHCAIDQSA-N
Target: AMP deaminase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P81072
Assay: Inhibition of Oryctolagus cuniculus (rabbit) muscle adenylate deaminase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.21, ALogP -1.38, HBA 8, HBD 5, PSA 170.91, QED 0.42
Compound (SMILES): CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F
InChIKey: SAYCQUGHDDBYNY-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by Dipeptidyl peptidase IV purified from CD26-negative C8166 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 530.58, ALogP -0.85, HBA 8, HBD 5, PSA 189.03, QED 0.31
Compound (SMILES): CN(O)C(=O)SCC(C(=O)O)C(N)C(=O)O
InChIKey: GSZKGERASYCAIM-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against human erythrocyte glyoxalase I
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 252.25, ALogP -0.73, HBA 6, HBD 4, PSA 141.16, QED 0.37
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against human erythrocyte glyoxalase I
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against human erythrocyte glyoxalase I
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against human erythrocyte glyoxalase I
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): OC1CCCC2c3cccnc3CCC12
InChIKey: IREZDVNAXQWVTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 203.28, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): OC1CCC2CCc3ncccc3C2C1
InChIKey: IBCCJGHDALNDQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 203.29, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3OC[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: WGIAJLAXTLAWOI-LWHUEDLUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration required against recombinant wild type HIV integrase by reproducible assay (Strand transfer)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 597.37, ALogP -2.42, HBA 15, HBD 6, PSA 276.98, QED 0.16
Compound (SMILES): NCC(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: OIKKGRHOXPAPMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 388.45, ALogP -1.83, HBA 7, HBD 4, PSA 162.84, QED 0.31
Compound (SMILES): N[C@@H](CS(=O)O)C(=O)O
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 153.16, ALogP -1.38, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): CCCCCCCCN
InChIKey: IOQPZZOEVPZRBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 129.25, ALogP 2.31, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccc(N)c4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NSSKEPZJECRNQZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): Cc1cc(CNC(=N)/N=C(/N)S)c(C)cc1CNC(=N)CC(=N)S
InChIKey: ZYYUJOQYDCDOIK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.53, ALogP 1.94, HBA 3, HBD 8, PSA 133.99, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=S(=O)(O)O
InChIKey: MUPQZWGSBCWCAV-UHFFFAOYSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WNBYTJKDDLUPCV-KQYNXXCUSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 526.61, ALogP -0.56, HBA 13, HBD 6, PSA 253.11, QED 0.19
Compound (SMILES): O=C(O)c1ccc2ccccc2n1
InChIKey: LOAUVZALPPNFOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-fused human PTP1B (1 to 288 residues) expressed in Escherichia coli BL21(DE3) by HSQC NMR analysis
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 173.17, ALogP 1.93, HBA 2, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): NCCCCC(S)C(=O)NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)O
InChIKey: SXPUZDXLVGBRTH-YSPPHNQVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 393.51, ALogP 1.35, HBA 5, HBD 4, PSA 112.73, QED 0.37
Compound (SMILES): N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
InChIKey: FCIHAQFHXJOLIF-YFKPBYRVSA-N
Target: Ornithine transcarbamylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00480
Assay: Binding affinity against ornithine transcarbamoylase (OTC) produced by Streptococcus faecalis The buffer taken for this study is 50 mM Tris.HCl, 0.5 mM EDTA at pH 7.0.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.18, ALogP -1.53, HBA 4, HBD 5, PSA 149.95, QED 0.27
Compound (SMILES): O=P(O)(O)OP(=O)(O)O
InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 177.97, ALogP -0.81, HBA 3, HBD 4, PSA 124.29, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Br
InChIKey: LHLHVDBXXZVYJT-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 387.08, ALogP -0.94, HBA 7, HBD 4, PSA 151.08, QED 0.48
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1I
InChIKey: WXFYBFRZROJDLL-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.08, ALogP -1.1, HBA 7, HBD 4, PSA 151.08, QED 0.34
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](N)[C@H]2O)c(=O)[nH]c1=O
InChIKey: BOECYGFZFFYWPU-JXOAFFINSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.23, ALogP -2.46, HBA 8, HBD 5, PSA 177.1, QED 0.37
Compound (SMILES): CCOP(=O)(O)N[C@H](C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC)[C@@H](C)CC
InChIKey: IHAZHCJWGLQJQS-VCMPKCBFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human skin fibroblast Collagenase at pH 7.5
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 438.47, ALogP 2.08, HBA 4, HBD 5, PSA 132.55, QED 0.34
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccc(Cl)c(C)c1)Oc1ccc(F)cc1-3.O=S(=O)(O)O
InChIKey: UKLASWHQPHIUAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for human progesterone receptor isoform A expressed in CV-1 cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.93, ALogP 7.54, HBA 2, HBD 1, PSA 21.26, QED 0.44
Compound (SMILES): CC(C)CNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: JAOQWUBVSCNFML-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.31
Compound (SMILES): CC(C)CCNC(=O)P(=O)(O)O.NC1CCCCC1
InChIKey: SPZJLPXBRLFGFY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-2 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.33
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: BTOQOGYPRARWDT-VIFPVBQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta1-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring GFP/Rluc2-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment incubated for 5 mins in presence of GRK5 and coelenterazine 400a by BRET assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 241.29, ALogP 0.84, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): CCNC[C@H](O)c1cccc(O)c1
InChIKey: SQVIAVUSQAWMKL-JTQLQIEISA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 181.24, ALogP 1.04, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-NSHDSACASA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(O)cc1
InChIKey: ADUKCCWBEDSMEB-NSHDSACASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.29, ALogP 1.13, HBA 4, HBD 3, PSA 61.72, QED 0.68
Compound (SMILES): CC(C)NC[C@H](O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-NSHDSACASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P04274
Assay: Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells assessed as stimulation of cAMP accumulation by radioimmunoassay in presence of 1 uM DPCPX
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)NC[C@H](O)c1ccc2ccccc2c1
InChIKey: HRSANNODOVBCST-HNNXBMFYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.32, ALogP 2.87, HBA 2, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: PAZJSJFMUHDSTF-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 249.35, ALogP 2.15, HBA 3, HBD 2, PSA 41.49, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: LVZDQVATAQEMCX-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against SH2 domain of human p60 c-Src tyrosine kinase using surface plasmon resonance (SPR) assay.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 613.6, ALogP 4.33, HBA 4, HBD 4, PSA 136.04, QED 0.25
Compound (SMILES): C=C(C)C[C@]1(N)C[C@H](OC)[C@@H]2[C@H](CC)CC(C(=O)NCc3ccc(C(=N)N)cc3)N2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: RBEVSYIOFKEOLC-RTPHOBEWSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was tested for inhibitory activity against Coagulation factor VIIa
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 441.58, ALogP 1.66, HBA 5, HBD 4, PSA 134.53, QED 0.28
Compound (SMILES): N=C(N)Nc1ccc(Br)cc1
InChIKey: RNEXKKNNOIRYGI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 30690.22 nM (pChEMBL 4.510000228881836)
Descriptors: MW 214.07, ALogP 1.75, HBA 1, HBD 3, PSA 61.9, QED 0.49
Compound (SMILES): N=C(N)Nc1ccc(F)cc1
InChIKey: STTLMODNENPLQQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 153.16, ALogP 1.13, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): COc1cc(CCN)ccc1O
InChIKey: DIVQKHQLANKJQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 167.21, ALogP 0.9, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): N[C@@H]1CCc2cc(O)c(O)cc2C1
InChIKey: ASXGAOFCKGHGMF-MRVPVSSYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 179.22, ALogP 0.91, HBA 3, HBD 3, PSA 66.48, QED 0.52
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccccc4N)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IGOKEFIIZXEJHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GAMHXFCQTLKRKE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.6, ALogP 2.38, HBA 5, HBD 2, PSA 123.69, QED 0.5
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccncc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOGTWEAFXVHPNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccnc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CHUHFSWVGATDQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: FTLDPBFWZHZPSN-VYCPFJESSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 647.7, ALogP 2.33, HBA 6, HBD 6, PSA 178.74, QED 0.16
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
InChIKey: FSQMPBMPAVBLCK-RQEWZCSHSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against Tissue Kallikrein (TK)
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 748.85, ALogP 6.27, HBA 6, HBD 6, PSA 175.5, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC23CC4CC(CC(C4)C2)C3)C(=O)C(F)(F)F)cc1
InChIKey: XLHSSBIQAHXJLK-ARJXSWPHSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against Tissue Kallikrein (TK)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 760.86, ALogP 5.57, HBA 6, HBD 6, PSA 175.5, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F)c1ccc2ccccc2c1
InChIKey: NGYXFSALIODLKO-ZECMKTFBSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 704.75, ALogP 5.3, HBA 6, HBD 6, PSA 175.5, QED 0.09
Compound (SMILES): CC(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: AKQUVFNDHGSFAN-XRCFIFCTSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity of compound against Plasmin (HP)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 698.79, ALogP 4.6, HBA 6, HBD 6, PSA 175.5, QED 0.13
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4ccccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZFAMFKZOUMQBLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 406.53, ALogP 3.05, HBA 4, HBD 2, PSA 89.55, QED 0.59
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWXUFOJJKOLHTH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccc(NC(=N)N)cc1)C(=O)C(F)(F)F
InChIKey: MOTVVQLGXZCTOJ-NKCWJFQASA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity of compound against Tissue Kallikrein (TK)
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 712.81, ALogP 4.99, HBA 6, HBD 6, PSA 175.5, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CO
InChIKey: WEBVWKFGRVLCNS-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 338.21, ALogP -2.21, HBA 8, HBD 5, PSA 171.31, QED 0.37
Compound (SMILES): CC(O)(C(O)CO[PH](O)(O)O)C(O)C(O)C(=O)O
InChIKey: KCJSRWPPWSGDLH-UHFFFAOYSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.18, ALogP -3.69, HBA 9, HBD 8, PSA 188.14, QED 0.22
Compound (SMILES): O=C(O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: ZCZXOHUILRHRQJ-PWNYCUMCSA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 216.08, ALogP -2.1, HBA 5, HBD 5, PSA 144.52, QED 0.33
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCCC4)n3)cccc2c1
InChIKey: NAYIVRUMIMUOGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.4, ALogP 3.84, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCOCC4)n3)cccc2c1
InChIKey: IWVKLFVNDFNPIF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.4, ALogP 3.08, HBA 5, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): c1ccc2c(CNc3ccnc(N4CCSCC4)n3)cccc2c1
InChIKey: KYTJYEBPIKSQIT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 336.46, ALogP 3.8, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CN1CCN(c2nccc(NCc3cccc4ccccc34)n2)CC1
InChIKey: NFCOLVLKQFZNOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 333.44, ALogP 2.99, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: XFJREZUFRMFGKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 457.36, ALogP 5.43, HBA 4, HBD 2, PSA 71.45, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)Nc6ccccc6Cl)cc5)cnc34)cc2)CC1
InChIKey: MXPLPMSWGMUSSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 553.07, ALogP 5.69, HBA 7, HBD 3, PSA 103.82, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)NCC6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: LVSWEGNPHRUXSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 538.7, ALogP 5.1, HBA 7, HBD 3, PSA 103.82, QED 0.32
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)N(C)C6CCCCC6)cc5)cnc34)cc2)CC1
InChIKey: YLLYKQYSOWECSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 538.7, ALogP 5.19, HBA 7, HBD 2, PSA 95.03, QED 0.36
Compound (SMILES): COC(=O)N1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1
InChIKey: GJZCHOOEZHNNNK-CRWXNKLISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.39, ALogP 0.57, HBA 5, HBD 1, PSA 85.67, QED 0.82
Compound (SMILES): COc1cccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c1
InChIKey: RMMYIAVIROFVLC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: QQPOIMHFFPBDQM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)cc1
InChIKey: HBPYDCJRDHWDAE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1
InChIKey: MPNWZPXDQGSZCC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.51, ALogP 4.53, HBA 4, HBD 1, PSA 67.35, QED 0.57
Compound (SMILES): CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 receptor
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 313.4, ALogP 2.05, HBA 6, HBD 3, PSA 88.99, QED 0.67
Compound (SMILES): C[C@H]1CNCC[C@]1(F)CNC(=O)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: MVPPAPVWAOWBNM-RBZFPXEDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of human muscarinic M2 receptor expressed in CHO cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.85, ALogP 4.21, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CC1(C)CC(NC(=O)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: LGJVWHPVWBOBEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.8, ALogP 6.09, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)C(C)(C)CO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: BRSUJFVKAISEFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 533.88, ALogP 7.11, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): Cc1nc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c(N)c1-c1ccc(NC(=O)OCC(C)C)cc1
InChIKey: LVPFKJJHXQHRCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)OCC(C)C)ccc1-c1cnc2c(-c3cccc(N4CCN(C)CC4)c3)cnn2c1N
InChIKey: SRDCKXVGOFJLJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 513.65, ALogP 4.91, HBA 8, HBD 2, PSA 101.02, QED 0.38
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(N5CCN(C)CC5)c4)cnn3c2N)ccc1NC(=O)OCC(C)C
InChIKey: RZZRUWWETOHEPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.65, ALogP 4.61, HBA 9, HBD 2, PSA 110.25, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnn4c(N)c(-c5cccc(O)c5)cnc34)cc2)CC1
InChIKey: BMHCYYLFLWTPHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.49, ALogP 3.1, HBA 7, HBD 2, PSA 82.92, QED 0.55
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-KRXQYRFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): CN(C)C(=O)N1C[C@@H]2C[C@@](C)(NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1
InChIKey: LLSCQXDHRRWZJM-JTOWHCCKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.46, ALogP 0.87, HBA 4, HBD 1, PSA 79.68, QED 0.82
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)CN[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1
InChIKey: HRUCLXLAVVCDMY-RYSJKHHISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 277.37, ALogP 0.64, HBA 4, HBD 2, PSA 76.36, QED 0.79
Compound (SMILES): COc1ccccc1/N=C/c1nc(-c2ccccc2)oc1OC(C)=O
InChIKey: BYASTERBUAMEAY-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.35, ALogP 4.03, HBA 6, HBD 0, PSA 73.92, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCN(C2CC2)CC1
InChIKey: VGQUGXBRZGFKOH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 552.62, ALogP 3.31, HBA 7, HBD 2, PSA 93.19, QED 0.42
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4)CC3)cc2)CCOCC1
InChIKey: BADHAWRYSSJDAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 444.55, ALogP 2.9, HBA 6, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ncccn2)CC1
InChIKey: PMWQIIOHOWIEAH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 396.37, ALogP 3.13, HBA 5, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCC(c2cnccn2)C1
InChIKey: SHGFMISVWSSDPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase assessed as [2-3H]trans-1,3-diphenyl propylene oxide hydrolysis by cellular assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 422.48, ALogP 4.48, HBA 3, HBD 1, PSA 58.12, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(Oc2ccncc2)CC1
InChIKey: VIVYDKNMRZTMHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.38, ALogP 3.73, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1OC(F)(F)F)N1CCC(c2ccncc2)C1
InChIKey: QCMYNIHAZUWGBC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.36, ALogP 3.68, HBA 3, HBD 1, PSA 54.46, QED 0.9
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncc2)CC1
InChIKey: XBXUBZLJPGESQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 380.27, ALogP 4.14, HBA 3, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): CC1(C)CC(NC(=O)CCO)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: CQVVMULTZQAZBA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): Cc1nn2c(N)c(-c3cccc(O)c3)cnc2c1-c1ccc(N2CCN(C)CC2)cc1
InChIKey: QIHAVNGHVXNRAO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 3.41, HBA 7, HBD 2, PSA 82.92, QED 0.53
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCNCC5)c4)cnn3c2N)cc1
InChIKey: PDQSBODXIIIHSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 485.59, ALogP 4.26, HBA 8, HBD 3, PSA 109.81, QED 0.37
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(S(C)(=O)=O)CC5)c4)cnn3c2N)cc1
InChIKey: LEODTNLMHLRQCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 563.68, ALogP 3.93, HBA 9, HBD 2, PSA 135.16, QED 0.35
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCN(C(=O)CN)CC5)c4)cnn3c2N)cc1
InChIKey: MDBPVHFMWKYINB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 542.64, ALogP 3.46, HBA 9, HBD 3, PSA 144.11, QED 0.32
Compound (SMILES): CO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-LORLDUPWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CCO[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: WENDCZGTMDYGJP-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.42, ALogP 1.68, HBA 4, HBD 1, PSA 65.36, QED 0.84
Compound (SMILES): CN(C)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: DZMTYTTXHAHNGW-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.45, ALogP 1.35, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CCN(CC)C(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: QEKKKXUZNAAZRJ-CRSSFMPFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 376.5, ALogP 2.13, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): COc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: DPDYQDPIBOABCX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 474.58, ALogP 2.91, HBA 7, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: FNEPKOHTWFANAW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479, ALogP 3.55, HBA 6, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VOEXELGKQPYTIN-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarization ("FP") based assays may be used to detect and monitor ligand binding. Fluorescence polarization is a versatile laboratory technique for measuring equilibrium binding, nucleic acid hybridization, and enzymatic activity. Fluorescence polarization assays are homogeneous in that they do not require a separation step such as centrifugation, filtration, chromatography, precipitation, or electrophoresis. These assays are done in real time, directly in solution and do not require an immobilized phase. Polarization values can be measured repeatedly and after the addition of reagents since measuring the polarization is rapid and does not destroy the sample. Generally, this technique can be used to measure polarization values of fluorophores from low picomolar to micromolar levels.
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.9, ALogP 4.43, HBA 3, HBD 1, PSA 74.68, QED 0.62
Compound (SMILES): C[C@@H](O)C(=O)NC1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: XCFWDLWOCXSJOK-ILRUXTBWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 505.83, ALogP 6.48, HBA 4, HBD 2, PSA 71.45, QED 0.43
Compound (SMILES): CC1(C)CC(C(N)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: YYFWEVOTTPIJNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 461.78, ALogP 6.51, HBA 3, HBD 1, PSA 65.21, QED 0.48
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnn4c(N)c(-c5ccc(NC(=O)OCC(C)C)cc5)cnc34)cc2)CC1
InChIKey: YXLKDESGHOQYDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 543.67, ALogP 4.62, HBA 9, HBD 2, PSA 110.25, QED 0.31
Compound (SMILES): CC(C)COC(=O)Nc1ccc(-c2cnc3c(-c4cccc(N5CCOCC5)c4)cnn3c2N)cc1
InChIKey: PRFCJLMTRMJJIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.58, ALogP 4.69, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): CO[C@@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-JQZPJOISSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): CO[C@H]1C[C@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: BXAVZUDRELSKOC-NAJUNDFMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 291.39, ALogP 1.29, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4O)CC3)cc2)CCOCC1
InChIKey: FSVPEOOPDJVOOW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 460.55, ALogP 2.6, HBA 7, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CC(C)(CO)NC(=O)C1CC(C)(C)Oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: JUNWVTKDXNTEJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.88, ALogP 6.91, HBA 4, HBD 2, PSA 71.45, QED 0.37
Compound (SMILES): CN1c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2C(C(=O)NCO)CC1(C)C
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.85, ALogP 6.14, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CC(=O)O[C@H]1C[C@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@H]2C1.Cl
InChIKey: YMGRYTQKELQAHR-VGWLBLQGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by chemical luminescent assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 319.41, ALogP 1.21, HBA 5, HBD 1, PSA 82.43, QED 0.79
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1
InChIKey: ZLOXYEZYWCTXHU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.28, ALogP 2.37, HBA 6, HBD 1, PSA 85.13, QED 0.67
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1
InChIKey: XZDDXHHQKBWEQB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 494.61, ALogP 4.05, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(C)c1
InChIKey: PYJCXRBSZSSHDD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.61, ALogP 3.22, HBA 7, HBD 2, PSA 105.17, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)c(OC)c1
InChIKey: JOMDWNBZLUPPTA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 504.61, ALogP 2.92, HBA 8, HBD 2, PSA 114.4, QED 0.44
Compound (SMILES): CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
InChIKey: AATCBLYHOUOCTO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 582.73, ALogP 5.24, HBA 8, HBD 1, PSA 78.26, QED 0.29
Compound (SMILES): C[C@@H](O)NC(=O)C1CC(C)(C)N(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc21
InChIKey: DIDXRIJBHXOGGD-CKAQCJTGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 518.87, ALogP 6.53, HBA 4, HBD 2, PSA 65.46, QED 0.39
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: ZDSQJKATGRXWKZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Inhibition of human muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.19, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)C3Cc4cc5ccccc5n4[C@]3(C)CC[C@@H]12
InChIKey: NEPLKJAINOWIJL-IZZOUOQSSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibition of rabbit muscle aldolase
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 335.49, ALogP 5.33, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIKey: UFKFLDDRYBWLPH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 513.54, ALogP 2.86, HBA 7, HBD 2, PSA 99.18, QED 0.47
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
InChIKey: VCKIKUWRRCAZBI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccc(N2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCN(C5CC5)CC4)cc3)CC2)cc1
InChIKey: HMVRHAWMVBUIKM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 514.65, ALogP 2.3, HBA 8, HBD 2, PSA 102.42, QED 0.43
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1
InChIKey: WXNWNNKHEJMQOM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP14
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 430.55, ALogP 2.58, HBA 6, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
InChIKey: GITVQUOQRHRGQQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK cells assessed as NFkappaB induction after 24 hrs by specific secreted alkaline phosphatase gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.42, ALogP 3.28, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): COc1cc(F)c2[nH]c(-c3c(C)nn(C)c3C)c(/C=C3/Oc4ccc(NC(=O)Nc5ccc(C(=O)N(C)CCN(C)C)cc5)cc4C3=O)c2c1
InChIKey: YKPMNBJYASHWAN-ZCTHSVRISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 679.75, ALogP 6.23, HBA 8, HBD 3, PSA 133.82, QED 0.16