lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: BJIIKHXAZBTGLF-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 384.6, ALogP 7.55, HBA 2, HBD 0, PSA 18.46, QED 0.36
Compound (SMILES): C=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCC)cc1OC2(C)C
InChIKey: URVMMMGKKYFPET-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)C(F)(F)F
InChIKey: IAJKTOIWQHTZOS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration against Triacylglycerol hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 188.15, ALogP 2.36, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Cl)cc3)c2c1
InChIKey: OMHWFERWNDTMJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 314.82, ALogP 4.16, HBA 2, HBD 2, PSA 37.05, QED 0.67
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-QBPKDAKJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease 3
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccccc1
InChIKey: KXQYGIYJFYJKAE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.36, ALogP 3.28, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: ZTUSXMMVBQJSJX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 511.53, ALogP 5.14, HBA 6, HBD 1, PSA 83.39, QED 0.36
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: XUZLBDDBJOPPIZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.51, ALogP 4.87, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2C
InChIKey: AXNZFCMTBSSQSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 299.38, ALogP 2.16, HBA 6, HBD 3, PSA 99.08, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c([C@@H]2C=C(C)C3C[C@H]2C3(C)C)c(O)c1
InChIKey: LBBFVAWQNJMLBX-YSSMNDQQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 350.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 370.58, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.4
Compound (SMILES): CCN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2.Cl
InChIKey: AQKMQZWBRUPSMK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.56, ALogP 3.03, HBA 5, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: VFBJYFVJYIGZBN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.52, ALogP 3.93, HBA 5, HBD 2, PSA 92.08, QED 0.52
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C
InChIKey: ROFHCHDLNGIYAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 311.43, ALogP 2.74, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Nc1ncc(Cc2ccc3ncccc3c2)c(N)n1
InChIKey: LRRDHKIOTZMOTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 251.29, ALogP 1.78, HBA 5, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CC1CCNc2ccc(Cc3cnc(N)nc3N)cc21
InChIKey: DMGSYGBIKYHPEJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 269.35, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1
InChIKey: VOABTGRNIMDWHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 317.82, ALogP 3.19, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C=O)C[C@H]21
InChIKey: AARQDCQBCMFBPF-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.56, ALogP 6.43, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: CSOGXUCCWJNWIV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 586.78, ALogP 6.7, HBA 7, HBD 1, PSA 93.95, QED 0.21
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CN3CCOCC3)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: QOUGSHMWCZQBOM-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 629.81, ALogP 5.34, HBA 9, HBD 1, PSA 106.42, QED 0.23
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21
InChIKey: OSWZVICHJWTZBE-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 386.58, ALogP 6.57, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc2c(c(OP(=O)(OCC)OCC)c1)[C@@H]1CC(C)=CC[C@H]1C(C)(C)O2
InChIKey: XRKWHUJWNHCGIL-DNQXCXABSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay; first determination
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.66, ALogP 9.11, HBA 5, HBD 0, PSA 53.99, QED 0.16
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2C1CCCCC1
InChIKey: DNKPXDLQYBBMPC-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 572.71, ALogP 4.68, HBA 6, HBD 4, PSA 145, QED 0.34
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2c1ccccc1
InChIKey: BFSMHEBYNOKMKU-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 542.64, ALogP 4.67, HBA 4, HBD 4, PSA 127.84, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)O)c1)C[C@@H]2C1CCCCC1
InChIKey: VKDAZGQQWPSRFA-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 548.68, ALogP 5.2, HBA 4, HBD 4, PSA 127.84, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)N[C@@H]2C[C@H](C3CCCCC3)c3ccc(C)cc3N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: OGBLGSTXVFINII-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.71, ALogP 5.29, HBA 5, HBD 3, PSA 116.84, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: SSQXFNKOLMHXPO-DDHJBXDOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant matrix metalloprotease 3
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.36, ALogP -2.34, HBA 8, HBD 5, PSA 156.63, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: PUBCCFNQJQKCNC-XKNFJVFFSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Effective concentration required against gastrin releasing peptide receptor (GRP-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2859.43
Compound (SMILES): C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnnn2CC(=O)O)C(=O)O)C(=O)O)cc1)C1CCc2cc3nc(C)nc(O)c3cc21
InChIKey: CUBVMSABVBKYMG-MVAOMIMOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]MTX uptake
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 713.71, ALogP 1.01, HBA 13, HBD 6, PSA 262.95, QED 0.09
Compound (SMILES): COc1ccc2cccc(N3CCNCC3)c2c1
InChIKey: XDYRIGIBUWJCMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity at rat 5-hydroxytryptamine 7 receptor.
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)NC(C)(C)C)nc3n2)CC1
InChIKey: CTVVRRLXHQIPMG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.59, ALogP 5.35, HBA 7, HBD 3, PSA 81.57, QED 0.16
Compound (SMILES): CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1
InChIKey: OXTWQTKRHYYFRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 387.44, ALogP 1.4, HBA 9, HBD 3, PSA 134.61, QED 0.63
Compound (SMILES): CCN1CC(CO)Cc2cc(Cc3cnc(N)nc3N)cc(OC)c21
InChIKey: HJXOTJSRBNRVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 343.43, ALogP 1.23, HBA 7, HBD 3, PSA 110.52, QED 0.75
Compound (SMILES): CCCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DNGIPKWDEHDELM-ZFQMDJOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 355.44, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.34
Compound (SMILES): CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc13)C(=O)N2
InChIKey: VXSXCFLRCYZJCZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.54, ALogP 2.64, HBA 5, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1
InChIKey: RZPDNDSSUGJDEO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.57, ALogP 4.48, HBA 7, HBD 1, PSA 88.32, QED 0.36
Compound (SMILES): CCOC(=O)C1CNc2c(cc(Cc3cnc(N)nc3N)cc2OC)C1
InChIKey: QYQOZIAUDNAXTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 357.41, ALogP 1.39, HBA 8, HBD 3, PSA 125.38, QED 0.69
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCOC(C)=O)CCC2C
InChIKey: MMPFYSRMKOTYDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.47, ALogP 2.12, HBA 8, HBD 2, PSA 116.59, QED 0.73
Compound (SMILES): O=C(NCCCCc1cccnc1)c1ccc2nc3ccccc3c(=O)n2c1
InChIKey: LTXALSZKGGRIKD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Ability to inhibit platelet activating factor (PAF) binding to platelets by 50% was determined by using [3H]PAF as radioligand
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 1, PSA 76.36, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: DIDDIVYLQNFPKN-YECOWLKZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 341.41, ALogP -0.89, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)CCC3
InChIKey: AIIOEPGQXVDMBH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase (Ki)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.55, ALogP 1.69, HBA 6, HBD 3, PSA 107.35, QED 0.59
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(CO)C2
InChIKey: PXEPXKJNUDMGFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 315.38, ALogP 0.82, HBA 7, HBD 4, PSA 119.31, QED 0.66
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCC(COC(C)=O)C2
InChIKey: IUTSNRRXQPUZNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 357.41, ALogP 1.39, HBA 8, HBD 3, PSA 125.38, QED 0.69
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/S)Nc4ccccc4)nc3n2)CC1
InChIKey: CLLXIPCIRWZDST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 581.58, ALogP 6.08, HBA 7, HBD 3, PSA 81.57, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1
InChIKey: GTATVXRFYOQYFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-Spiperone from Dopamine receptor D2 in rat striatum
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(=O)NC(C(=O)N(C)CCc1ccccc1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: BHDHXTRFQDOUCH-YZUHTNEWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.48, ALogP -0.05, HBA 4, HBD 4, PSA 151.11, QED 0.35
Compound (SMILES): CC(=O)NC(C(=O)N1CCCC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: QGEKREBETACSPJ-UOKOURQSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CCCC1CCCCN1C(=O)C(NC(C)=O)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: FOTHOLWACKDDPD-SPCBQYLLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 395.5, ALogP 0.43, HBA 4, HBD 4, PSA 151.11, QED 0.36
Compound (SMILES): CCc1cc(-c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2)c(S(=O)(=O)NC(=O)c2ccccc2)s1
InChIKey: QUALEBNXLUYPOL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 558.73, ALogP 6.07, HBA 7, HBD 1, PSA 93.95, QED 0.25
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(Cc2ccc(O)c(O)c2)n1
InChIKey: WKANIWASZPCCLQ-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 327.29, ALogP 2.35, HBA 6, HBD 5, PSA 131.11, QED 0.47
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LIUNMFCWFYFUGQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 524.65, ALogP 5.44, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): CC(=O)NC(C(=O)N1CC(C)CC(C)C1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GZZBJWHDLIXNQW-WJJYOEJTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP -0.25, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): CC(=O)NC(C(=O)N1CCC(C)CC1)[C@H]1CC(C(=O)O)C[C@@H]1N=C(N)N
InChIKey: GOKPULACKIFZQS-QPPOZKHWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: In vitro inhibitory activity against influenza neuraminidase B
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 367.45, ALogP -0.5, HBA 4, HBD 4, PSA 151.11, QED 0.38
Compound (SMILES): COc1cc(CCN(C)C)c(OC)cc1Br
InChIKey: WVKVAJAGQDVFFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.19, ALogP 2.57, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(F)cc3)c2c1
InChIKey: VLTHPWFQXNRMNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.36, ALogP 3.65, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccccc3)c2c1
InChIKey: FQRAHCLOFRBKKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 280.37, ALogP 3.51, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCCc3ccccc3)c2c1
InChIKey: KFIJSLAJJSSAOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 322.45, ALogP 4.33, HBA 2, HBD 2, PSA 37.05, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIKey: GUTCYOKMCPFRGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 408.48, ALogP 4.17, HBA 6, HBD 1, PSA 81.43, QED 0.63
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
InChIKey: BBNQQADTFFCFGB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.42
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JWDCJJUOJHTKPX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 544.7, ALogP 5.81, HBA 7, HBD 1, PSA 93.95, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(N)cc3)c2c1
InChIKey: IFVUNWPYBPIEIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 295.39, ALogP 3.09, HBA 3, HBD 3, PSA 63.07, QED 0.48
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc([Si](C)(C)C)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: BKXAMFYITFYZJT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 602.86
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(Cc3ccccc3)sc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OVYVZRZLFTWXDU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 620.8, ALogP 7.1, HBA 7, HBD 1, PSA 93.95, QED 0.19
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(C)cc3)c2c1
InChIKey: LDYFCKSKNXVVIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 294.4, ALogP 3.82, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]- NKA from human NK-2 receptor expressed in MEL cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1
InChIKey: XOPDXWXKMSAABA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 310.4, ALogP 3.52, HBA 3, HBD 2, PSA 46.28, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: RNBLGGTZIQMPGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.37, ALogP 3.42, HBA 4, HBD 2, PSA 80.19, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1
InChIKey: IGHQELRITYFNIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.42, ALogP 3.94, HBA 2, HBD 2, PSA 37.05, QED 0.62
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: OWFNTWFRRJJDNG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of rat midbrain angiotensin II type 2 receptor
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.68, ALogP 5.51, HBA 7, HBD 1, PSA 93.95, QED 0.3
Compound (SMILES): O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1
InChIKey: ZCMFEWUYBFMLIN-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17936
Assay: Inhibitory activity against Insulin-like growth factor binding protein 3
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.27, ALogP 1.99, HBA 7, HBD 5, PSA 148.18, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(I)cc3)c2c1
InChIKey: VZBJDERSSBSPTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.27, ALogP 4.11, HBA 2, HBD 2, PSA 37.05, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(CCNCc3ccc(Br)cc3)c2c1
InChIKey: XHLOUFPZLUULGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 359.27, ALogP 4.27, HBA 2, HBD 2, PSA 37.05, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2c1ccccc1
InChIKey: MQIOWUHVKXZQPM-JWQCQUIFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 566.67, ALogP 4.15, HBA 6, HBD 4, PSA 145, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccsc2-c2nn[nH]n2)cc1
InChIKey: XPAQGRYPYVGJTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor type 1 in rabbit aorta binding assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 415.53, ALogP 4.57, HBA 7, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: WLWNRAWQDZRXMB-YLFCFFPRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 424.43, ALogP -0.56, HBA 8, HBD 5, PSA 156.63, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: PJPBVOAEXHKPAB-PMACEKPBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 370.58, ALogP 7.25, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C=O)C[C@@H]21
InChIKey: AARQDCQBCMFBPF-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against human cannabinoid receptor by using radioligand ([3H]CP-55940) assay.
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 384.56, ALogP 6.43, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
InChIKey: XJECKSDPJANHEM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.54
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2
InChIKey: YTUMMZANIYQNOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(CCO)CCC2C
InChIKey: IZJHXNMVMRCLAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.43, ALogP 1.55, HBA 7, HBD 3, PSA 110.52, QED 0.76
Compound (SMILES): COCCN1CCC(C)c2cc(Cc3cnc(N)nc3N)cc(OC)c21
InChIKey: MKFXAYNIRIKKEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against Dihydrofolate reductase in Neisseria gonorrhoeae
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.46, ALogP 2.2, HBA 7, HBD 2, PSA 99.52, QED 0.82
Compound (SMILES): Cc1ccnc2ccc(Cc3cnc(N)nc3N)c(N)c12
InChIKey: AEVPVLVQOALREA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 280.33, ALogP 1.67, HBA 6, HBD 3, PSA 116.73, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)Cc3ccccc3)c1)C[C@@H]2c1ccccc1
InChIKey: LJAZTWRBCMHLKX-ROJLCIKYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 695.84, ALogP 5.23, HBA 6, HBD 4, PSA 153.78, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(C)(=O)=O)c1)C[C@@H]2c1ccccc1
InChIKey: NWLBBDKAIZNTHK-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 619.74, ALogP 3.66, HBA 6, HBD 4, PSA 153.78, QED 0.32
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(C(=O)NS(=O)(=O)c3ccccc3)c1)C[C@@H]2c1ccccc1
InChIKey: DAZGMBOFHKYQHK-FIRIVFDPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 681.82, ALogP 5.09, HBA 6, HBD 4, PSA 153.78, QED 0.2
Compound (SMILES): c1ccc(-c2c[nH]c(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: YLPJQEDKFKCTSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.44, ALogP 4, HBA 2, HBD 1, PSA 22.27, QED 0.79
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(C)cc(C)nc12
InChIKey: SCMXVUVXPVNIHS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 309.37, ALogP 2.41, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c(C)ccnc12
InChIKey: PNIDNYHVEDLMSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.35, ALogP 2.1, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): Cc1ccc(N)cc1
InChIKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase.
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 107.16, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
InChIKey: HCJVWLPVQMYLOI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 2.2, HBA 5, HBD 0, PSA 64.43, QED 0.81
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCC(O)CC3)c2)CC1
InChIKey: QOPODAWBTQRJNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace serotonin 5-HT1A receptor binding to rat cerebral cortex in competition experiments against [3H]8-(hydroxy)dipropyl aminotetralin at 1 mg/kg concentration
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 437.58, ALogP 3.39, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCC(O)C3)c2)CC1
InChIKey: QIJBSROVPILMNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to displace serotonin 5-HT1A receptor binding to rat cerebral cortex in competition experiments against [3H]8-(hydroxy)dipropyl aminotetralin at 15 mg/kg concentration
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.58, ALogP 3.39, HBA 5, HBD 1, PSA 56.25, QED 0.75
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2ccccc2c1
InChIKey: XJGUKDJAOUXADK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for 50% inhibition of PTP1B using uM)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 258.16, ALogP 3.07, HBA 1, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)C(O)c1ccco1
InChIKey: RTLDJXGEOSVJEX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 142.11, ALogP 0.4, HBA 3, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1NCCC2
InChIKey: KUPCVEUDIMEMHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 285.35, ALogP 1.6, HBA 6, HBD 3, PSA 99.08, QED 0.79
Compound (SMILES): Nc1cccc2ccccc12
InChIKey: RUFPHBVGCFYCNW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): O=C(O)[C@@H](O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-ZETCQYMHSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): C(#Cc1c[nH]c(CN2CCN(c3ccccc3)CC2)c1)c1ccccc1
InChIKey: VZNBDFOHHGDJKC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]SCH-23390 radioligand from cloned human Dopamine receptor D2 in CHO cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.46, ALogP 3.74, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(C#C[Si](C)(C)C)cc2C1=O
InChIKey: NGWYCOVARFKQDW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 409.56
Compound (SMILES): CN1CCCc2cc(Cc3cnc(N)nc3N)ccc21
InChIKey: VZDZIQCTRIYVLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.35, ALogP 1.61, HBA 5, HBD 2, PSA 81.06, QED 0.87
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O
InChIKey: RILVFYFKIDXJNY-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.52, ALogP 0.57, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(N2C=C3C(=O)N=c4nc(N)nc(N)c4=C3CC2)cc(OC)c1OC
InChIKey: FLHGSZGMDHCLCY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 396.41, ALogP -0.23, HBA 9, HBD 2, PSA 138.18, QED 0.72
Compound (SMILES): CC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: PSDFROGPPFTBND-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 323.35, ALogP 2.01, HBA 5, HBD 0, PSA 64.43, QED 0.63
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2
InChIKey: GZGLGVQROXSNSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 121.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.51
Compound (SMILES): Cc1ccnc2ccc(Cc3cnc(N)nc3N)cc12
InChIKey: WHLMSTTWJMOYPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 265.32, ALogP 2.09, HBA 5, HBD 2, PSA 90.71, QED 0.74
Compound (SMILES): COCCOc1cc(Cc2cnc(N)nc2N)cc2cccnc12
InChIKey: JPJZDOMKOVMUEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 325.37, ALogP 1.81, HBA 7, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2cccnc12
InChIKey: SWFUEQPLVRLTCU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.32, ALogP 1.79, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)CCC2C
InChIKey: VFMMMIYNLXXETQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase type 1 (SINGLE PROTEIN), Escherichia coli
UniProt: P00382
Assay: Inhibitory activity against Dihydrofolate reductase in Escherichia coli
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 313.41, ALogP 2.18, HBA 6, HBD 2, PSA 90.29, QED 0.9
Compound (SMILES): Cc1ccc([C@H]2C[C@@H](NC(=O)Nc3cccc(-c4nn[nH]n4)c3)C(=O)N(CC(=O)NC(C)(C)C)c3cc(C)ccc32)cc1
InChIKey: SYGCFCSEEIGJCO-CLJLJLNGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 580.69, ALogP 4.46, HBA 6, HBD 4, PSA 145, QED 0.27
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2C(C)C
InChIKey: AGBJVABYWAWOKN-FGZHOGPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.65, ALogP 3.76, HBA 6, HBD 4, PSA 145, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2Cc1ccccc1
InChIKey: OFQAQYAFHZCAOX-JYFHCDHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 580.69, ALogP 4.34, HBA 6, HBD 4, PSA 145, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc1cccc(-c3nn[nH]n3)c1)C[C@@H]2CC1CCCCC1
InChIKey: IRCIITOKKBCNGO-JYFHCDHNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding activity towards cholecystokinin-A (CCK-A) receptor in guinea pig pancreas
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.74, ALogP 5.07, HBA 6, HBD 4, PSA 145, QED 0.3
Compound (SMILES): CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: KSYDBQODTVRPAE-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09488
Assay: Inhibitory activity was measured on recombinant human Glutathione S-transferase Mu 1
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 467.59, ALogP 1.92, HBA 6, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): COc1cc(CCNCc2ccccc2)c(OC)cc1Br
InChIKey: XXLRSXIQVKHKPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.26, ALogP 3.8, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CNCCc1cc(OC)c(Br)cc1OC
InChIKey: ZRTYZUYYGULHEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Affinity against 5-hydroxytryptamine 2A receptor (K) labeled with [3H]ketanserin.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 274.16, ALogP 2.23, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): COc1cc(N2CCc3c(cnc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: VRAQRVBTBLLOGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against Rat liver Dihydrofolate reductase
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 382.42, ALogP 1.78, HBA 9, HBD 2, PSA 121.64, QED 0.69
Compound (SMILES): Nc1ccc(Br)cc1
InChIKey: WDFQBORIUYODSI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 172.03, ALogP 2.03, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): COc1c(Cl)c(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)c(Cl)c(OC)c1OC
InChIKey: QGYFJGIUMVIQQH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 463.28, ALogP 2.78, HBA 10, HBD 2, PSA 140.4, QED 0.44
Compound (SMILES): COc1cc(-n2ccc3c4c(N)nc(N)nc4nc(=O)c-3c2)cc(OC)c1OC
InChIKey: PBZONEKKFAKAJA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 394.39, ALogP 1.47, HBA 10, HBD 2, PSA 140.4, QED 0.49
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl
InChIKey: DJRKCQFSAXVEED-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.2, ALogP 3.25, HBA 4, HBD 1, PSA 59.06, QED 0.95