lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCN1C(=O)C=CC1=O
InChIKey: GZNZRHSGGQUYAP-DOFZRALJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL expressed in Escherichia coli using 6-methoxy-4-methylcoumarin ester as substrate after 3 hrs by mass spectroscopic analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.55, ALogP 6.06, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): O=C(O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: ACXQPBJHXILGLA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.48, ALogP 3.88, HBA 5, HBD 2, PSA 108.56, QED 0.63
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(O)c(O)ccc12
InChIKey: DLDOVDSFVAFCQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 3.1, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cccc(Cl)c1
InChIKey: IGLNCVBGTJJFNA-SJORKVTESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 363.89, ALogP 2.12, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: KTPNRELJRRCFFY-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.41, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1cccc(Cl)c1
InChIKey: CIYSGOBBUFBQIH-MOPGFXCFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.98, ALogP 2.57, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1=CCCCC1
InChIKey: DPPHOBBFELMDNQ-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.83, ALogP 2.51, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1
InChIKey: RNABZOAFYBXFAJ-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c1C
InChIKey: AWXHQDBKSFRUKY-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.85, ALogP 2.94, HBA 3, HBD 2, PSA 81.99, QED 0.77
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: MZRVIHRERYCHBL-HNNXBMFYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.9, ALogP 2.35, HBA 5, HBD 2, PSA 99.81, QED 0.73
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1c[nH]c(=O)c(Cl)c1
InChIKey: ACHAGBFZZOHGJZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of [125I]MCH from human MCHR2 expressed in CHO cells
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 601.04, ALogP 6.48, HBA 4, HBD 2, PSA 70.13, QED 0.23
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)c[nH]c2c1=O
InChIKey: VXWWHYWZTKORBH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.4, ALogP 3.49, HBA 6, HBD 1, PSA 60.4, QED 0.64
Compound (SMILES): Cn1c(N2CCOCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: BPXOVNRRDFBZBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.51, ALogP 1.42, HBA 7, HBD 1, PSA 69.63, QED 0.7
Compound (SMILES): COc1ccc2[nH]c(CN(C)c3ccc(C(F)(F)F)cc3)c(CCNC(C)=O)c2c1
InChIKey: WQYNWUPUMDNUPV-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.45, ALogP 4.51, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(OCc2ccnc(F)c2)c1
InChIKey: QECSLNSAYMSPEK-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.81, ALogP 3.32, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): NC1(C(=O)O)CCCCC1
InChIKey: WOXWUZCRWJWTRT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 143.19, ALogP 0.73, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: YUDBBGKHTDJABU-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.39, ALogP 2.82, HBA 4, HBD 1, PSA 64.15, QED 0.69
Compound (SMILES): N[C@H]1Cn2c(nc3cccnc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXJVGULABHSERI-OIYPRRECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): N[C@H]1Cn2c(nc3cnc(C(F)(F)F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZCQHJKKGJQRIZ-KHEMJLMASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 386.3, ALogP 3.53, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
InChIKey: VPYHMFOFGLWNPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of p38-gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.89, ALogP 4.15, HBA 6, HBD 2, PSA 80.95, QED 0.48
Compound (SMILES): O=C(Oc1ccccc1)N1CCN2CCC1CC2
InChIKey: XWTAQEXSIBGWRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 246.31, ALogP 1.97, HBA 3, HBD 0, PSA 32.78, QED 0.76
Compound (SMILES): CCN1CCOc2ccc(C(=O)Nc3nnc(-c4c(Cl)cccc4Cl)s3)cc21
InChIKey: GDWDVTWHKOMUSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of human EP4 receptor by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.34, ALogP 4.98, HBA 6, HBD 1, PSA 67.35, QED 0.63
Compound (SMILES): N#Cc1ccc(OC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: PCUWWJNYQGRHFM-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 418.42, ALogP 2.7, HBA 5, HBD 1, PSA 92.24, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JNKPCIXBACFHNG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.45, ALogP 4.72, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(-c3nnc(S)n3-c3cccc4ccccc34)[nH]n2)cc1
InChIKey: JKMKHPDQLYERTO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.48, ALogP 4.77, HBA 6, HBD 2, PSA 68.62, QED 0.43
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)c(F)c(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: QBWXYELDUXNSAJ-JDBHXEDDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 371.28, ALogP 3.54, HBA 3, HBD 1, PSA 43.84, QED 0.4
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: GOWADPNMGMEPQF-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.43, ALogP 0.9, HBA 4, HBD 2, PSA 92.5, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: QQSJPGFYXMMHIK-BTAXJDQBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.41, ALogP 2.52, HBA 5, HBD 1, PSA 77.98, QED 0.68
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: ACIMQWFWBOMNNZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 382.36, ALogP 3.72, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): Cc1cc(O)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIKey: XNRABRXYGRUDAX-INIZCTEOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.5, ALogP 3.4, HBA 9, HBD 3, PSA 132.77, QED 0.4
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JTCAGRAKUAAYDY-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from thromboxane receptor in human platelet membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 3.04, HBA 4, HBD 1, PSA 79.61, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccn3c2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: SNFXVJPZRORJQP-OAHLLOKOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.47, ALogP 2.88, HBA 4, HBD 1, PSA 79.09, QED 0.69
Compound (SMILES): CCc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: OCXCCNYHGSRYEK-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 16300 nM (pChEMBL 4.788000106811523)
Descriptors: MW 286.42, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCCC1)[C@H]1CCNC1
InChIKey: ABYFXYVIEFXQPH-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.49, ALogP 3.55, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(c1ccccc1)[C@H]1CCNC1
InChIKey: HDXRSCIIKGHXQP-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 334.34, ALogP 3.71, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cn1cc(-c2cccc(C[C@H](NC(=O)c3ccccc3)C(=O)NCC#N)c2)cn1
InChIKey: VSNZDNFCCVCSSH-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccnnc2)c1)NC(=O)c1ccccc1
InChIKey: BFLLOUQOWDRWQH-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SFUKQIBDQAEIQC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human thromboxane A2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F
InChIKey: KLZALHRLXXRMDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 378.38, ALogP 2.36, HBA 6, HBD 1, PSA 98.49, QED 0.73
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)C[C@@]1(C2)Cc1c([nH]c2ccccc12)C3
InChIKey: KSZYKGRYELDMJF-CLJLJLNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 384.52, ALogP 4.57, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(OCc3ccccn3)cc12
InChIKey: JLCRPHKUMRKGFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 579.77, ALogP 8.27, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GDHXZIQAOUBZCC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN2CCN(S(C)(=O)=O)CC2)cc2ccccc21
InChIKey: ABRIRNSRFVVIJK-KIHHCIJBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: 5-HT4C receptor-mediated exchange of GDP for europium labeled GTP (pEC50)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 559.73, ALogP 1.25, HBA 8, HBD 2, PSA 115.19, QED 0.5
Compound (SMILES): O=C(NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: WRWGDCFFHDPTMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.41, ALogP 5.25, HBA 3, HBD 1, PSA 51.22, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)nc1
InChIKey: MKSKFGDWQWVISO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1
InChIKey: ALGHKWSXJUQNJJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChIKey: KXEBLAPZMOQCKO-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)s1
InChIKey: MKYCTEHAGZSEMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 catalytic domain using 4-nitrophenylacetate substrate in presence of murine serum albumin by colorimetry
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 680.55, ALogP 1.39, HBA 9, HBD 5, PSA 210.54, QED 0.1
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: JZYMMZPAPFPFPX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.5, ALogP 6.29, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): CCCCC(Cc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: LRVSQBHZOPHQKT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.52, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Tel fused FLT1 expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: GACYULOPBWQXQH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.33, ALogP 1.67, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(CP(=O)(O)C1CCCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AZWVWWNWBZCGDD-FKLROCKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of ectodomain of BACE1 secreted from HEK393 cells by fluorimetry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 939.95, ALogP -0.37, HBA 12, HBD 12, PSA 387.12, QED 0.06
Compound (SMILES): CN(CCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LFSBNTMFCXGIEC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.48, ALogP 3.12, HBA 5, HBD 1, PSA 44.53, QED 0.71
Compound (SMILES): CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BHAFHAMADYHYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MSHYGGHZTGSTOG-LMSSTIIKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): O=C1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: WUMOJUUCPXEEQL-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant GST-tagged AKR1C3 expressed in Escherichia coli BL21
Measurement: Ki = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 206.67, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
InChIKey: DCSUBABJRXZOMT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]BRL-43694 binding to rat 5-hydroxytryptamine 3 receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.95, ALogP 3.36, HBA 6, HBD 2, PSA 86.05, QED 0.44
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1
InChIKey: LXHWHNNNXKEUAG-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(Cl)cc3)nc3ccccc23)n[nH]1
InChIKey: KTRJFPLINHVYDK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 367.87, ALogP 5.21, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: ARYUXFNGXHNNDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Selectivity at mGluR8. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2280 nM (pChEMBL 5.642000198364258)
Descriptors: MW 262.7, ALogP 3, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cc1cc(-c2ccnn2C)c2cccc(OCc3c(C)ccnc3CNC(=O)C3CCCCC3)c2n1
InChIKey: QUNIRDORWCGMDO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by microtiter plate assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.62, ALogP 5.42, HBA 6, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): COc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1OC
InChIKey: LPIMYXVAEGCNPJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 1168 nM (pChEMBL 5.929999828338623)
Descriptors: MW 393.47, ALogP 4.57, HBA 7, HBD 2, PSA 84.95, QED 0.46
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: ATUGFOWGVANOHQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.5, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.4
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(c2)CC[C@]24CN(C)C[C@H]2CC[C@@H]34)c1
InChIKey: AAYGPIMYNPLWPB-NHTMILBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.49, ALogP 4.93, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MZZUETJXSRAUTC-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.74, ALogP 3.61, HBA 6, HBD 3, PSA 103.67, QED 0.38
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)cc13)N(C)S(=O)(=O)CC2
InChIKey: GXBZBNGARSSJGU-JTHBVZDNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.62, ALogP 1.9, HBA 6, HBD 3, PSA 103.67, QED 0.45
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(OC)c4)cc13)NS(=O)(=O)CC2
InChIKey: WPHAMDWBDNXCBJ-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 576.72, ALogP 3.46, HBA 7, HBD 4, PSA 121.69, QED 0.22
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCOCC4)cc13)N(CC)S(=O)(=O)CC2
InChIKey: VHIKANGIVZQCPI-XTEPFMGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.74, ALogP 2.84, HBA 7, HBD 3, PSA 112.9, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)cc2)c2ccc(OC(F)(F)F)cc2n1Cc1cccc(OCC(=O)O)c1
InChIKey: XLJAGICJAKVSJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 517.89, ALogP 6.24, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O
InChIKey: OHRDCQFCAWLDBP-SBUREZEXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 418.41, ALogP 6.17, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc3ccccc23)n[nH]1
InChIKey: XLXSRNTZHMLTMP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 416.51, ALogP 4.9, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Sc2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: WHSOGGOFMJGWDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.45, ALogP 4.21, HBA 6, HBD 3, PSA 95.59, QED 0.45
Compound (SMILES): CCC[C@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: ZFQAHULOEMHEDO-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human PPARalpha receptor by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.97, ALogP 7.41, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CN1CC[C@@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@@H]21
InChIKey: OTUQJXJHMKWSBD-QUCCMNQESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(Br)cc3)[C@H]2C1
InChIKey: JQFMTRCQEFPEMJ-MFKMUULPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 281.2, ALogP 2.59, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(F)cc5)ccc4c3)[C@H]2C1
InChIKey: ZAPWOWKWVZEYMC-OFNKIYASSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.45, ALogP 4.79, HBA 2, HBD 0, PSA 6.48, QED 0.66
Compound (SMILES): CSc1ccccc1N1CCN(CCCNC(=O)c2cnn3ccccc23)CC1
InChIKey: ZMVDAQVAKLTNRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor V2.61F/FV3.28,3.29LM mutant expressed in HEK293 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.56, ALogP 3, HBA 6, HBD 1, PSA 52.88, QED 0.48
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1
InChIKey: UMEYNLZNXJZVAP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 448.59, ALogP 4.34, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WMTKHCQGJKXVST-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1327.34
Compound (SMILES): CC(C)N(c1cc(-c2ccccc2)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: RZXQBIKGWSLVEK-JCNLHEQBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.53, ALogP 5.68, HBA 3, HBD 1, PSA 57.61, QED 0.72
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: YMVSLWCLCVAZAN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 340.17, ALogP 2.77, HBA 5, HBD 2, PSA 94.31, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: KTRDEDJKFRJUOH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human LPS-stimulated monocytes assessed as inhibition of ATP-induced IL1-beta release by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.24, ALogP 2.2, HBA 5, HBD 2, PSA 96.85, QED 0.68
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
InChIKey: GPRBEKHLDVQUJE-QSWIMTSFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to first site on human serum albumin by SPR
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)N(C)C
InChIKey: ASRBKZHDORPEHO-KYJIWOQOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant Cathepsin B assessed remaining activity using Z-FR-AMC as substrate incubated for 30 mins by fluorometric assay
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 592.78, ALogP 2.8, HBA 8, HBD 2, PSA 134.35, QED 0.21
Compound (SMILES): Nc1nc(C(=O)NCc2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: LPLCYUODHCAGPW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](N)Cc3ccccc3)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YCGSZLSXWAEOFI-QHFKPGMVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1168.46
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC2=O)cc1
InChIKey: IQNLJVSLHOBMFI-NCMGZMCBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1259.31
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)CSSC[C@@H](C(=O)N[C@@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PQBYEJZEYDBJRS-TUVMOMTISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]LTT-SRIF-28 from human sst3 receptor by autoradiography
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1364.4
Compound (SMILES): CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2C[C@H]1O
InChIKey: QFUCSEIKNTUPPA-GOSISDBHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha activation in human Hep3B cells after 16 hrs by HRE-luciferase reporter assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 326.35, ALogP 3.59, HBA 5, HBD 3, PSA 83.06, QED 0.64
Compound (SMILES): COc1cc(CCc2c(O)ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(C)=O)ccc1O
InChIKey: YRCZOJOYJCLBDV-DODNOZFWSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 0.27, HBA 10, HBD 6, PSA 166.14, QED 0.3
Compound (SMILES): Clc1cccc(OC(c2cccnc2)[C@H]2CCCNC2)c1Cl
InChIKey: RILKVQPDTVTHBN-CWQZNGJJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Clc1cccc(OC(c2ccccn2)[C@H]2CCNC2)c1Cl
InChIKey: KWWVMVUZZJMGRZ-CHPOKUKFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.22, ALogP 4.12, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
InChIKey: KQSXADQQPBUVSR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.4, ALogP 3.42, HBA 5, HBD 2, PSA 71.77, QED 0.78
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)cc1
InChIKey: SWSWTYDWMFMKAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 382.31, ALogP 4.04, HBA 5, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-ZJWBFHOUSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at rat Alpha-1D adrenoceptor assessed as inhibition if norepenephrine-induced contraction of thoracic aorta
Measurement: Kd = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 539.59, ALogP -0.23, HBA 8, HBD 3, PSA 173.5, QED 0.41
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)ccc1OC
InChIKey: HKYLFTIWFQQKFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 363.46, ALogP 3.3, HBA 7, HBD 2, PSA 90.23, QED 0.72
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccc(F)cc2)s1
InChIKey: MRYXWLVKWYVRPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 388.44, ALogP 2.39, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccccc3)nc1-2
InChIKey: UOZGSFYRTXKQQR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 334.38, ALogP 2.08, HBA 6, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BLKHBPBPTMODSH-RAWAAWEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1343.39
Compound (SMILES): CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIKey: DYKJZIGXLIOJIF-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 472.55, ALogP 3.68, HBA 8, HBD 3, PSA 139.95, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: HRGYHCLHXQJDHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR by DELFIA assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 494.56, ALogP 2.48, HBA 9, HBD 2, PSA 126.74, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B after 1 hr by mobility shift electrophoresis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.54, ALogP 2.91, HBA 10, HBD 1, PSA 123.94, QED 0.58
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2)cc(-c2ccco2)n1
InChIKey: REBBIMYHUBYOBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.25, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2Cl)cc(-c2ccco2)n1
InChIKey: ZVWNHOGZGKJOCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: SYHQUPOPQRNSKD-SKMHOITNSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.8
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JDWHHFQLXIBCGA-IBNWPHRKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1169.44
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-AZFUNLEDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1271.54
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-RIMZGHLWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: UNAZAADNBYXMIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 510.43, ALogP 4.22, HBA 7, HBD 2, PSA 101.96, QED 0.4
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: IDCYCGZREFNTJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: UTLIGDFWNZZYCH-MANSERQUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5-HT from human SERT expressed in HEK293 cells
Measurement: IC50 = 239.77 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.42, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIKey: YOZXSIIEHFGLLO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 295.37, ALogP 3.7, HBA 5, HBD 2, PSA 68.01, QED 0.72
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2N)cc1
InChIKey: MWRZPNGRLYXGKP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 3.71, HBA 6, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AZEXWHKOMMASPA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of N-terminal GST-tagged human recombinant PDE10A assessed as substrate hydrolysis using [3H]cAMP as substrate after 30 mins by two-step radiometric assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: NOIXNOMHHWGUTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant full length PDE10A using cAMP as substrate preincubated for 20 mins measured after 4 hrs
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 460.46, ALogP 6.3, HBA 5, HBD 0, PSA 52.83, QED 0.3