lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3nccs3)c2=O)c1F
InChIKey: SHSXQSNMXRKMPX-OAHLLOKOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.57, ALogP 4.09, HBA 8, HBD 1, PSA 78.15, QED 0.35
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3-c3ccccc3)coc2n1
InChIKey: PAKCUGXRBKIEAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 331.38, ALogP 3.67, HBA 6, HBD 3, PSA 102.99, QED 0.53
Compound (SMILES): Nc1nc(N)c2c(CNc3ccccc3Oc3ccccc3)coc2n1
InChIKey: GXOWALMMPBQPIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 347.38, ALogP 3.79, HBA 7, HBD 3, PSA 112.22, QED 0.5
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)cnc2n1
InChIKey: LBAODZYBBOYEOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Cc1c(CN(C)c2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: RQBYJPVEDCXUAJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 348.45, ALogP 3.01, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): O=C1CN2CCc3cncn3Cc3ccc(CCCCC(F)(F)F)c(c3)Oc3ccc4cccc(c4c3)N1CC2
InChIKey: PHGAACKWQSAJHR-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of geranylgeranylation of Rap1a in PSN-1 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 548.61, ALogP 6.36, HBA 5, HBD 0, PSA 50.6, QED 0.28
Compound (SMILES): C=CCN(C)C1(c2ccccc2)CCCCC1
InChIKey: OACOKDOAVXIOFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: -Log (Ki) value for butyrylcholinesterase by inhibiting DFP
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 229.37, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KEFCIQSZJXXOLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 228.27, ALogP 0.68, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): C=CCN(CC=C)C1(c2ccccc2)CCCCC1
InChIKey: IQJVRTNBIFKAHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: -Log (Ki) value for butyrylcholinesterase by inhibiting DFP
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.41, ALogP 4.52, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): C=CCN(CC)C1(c2ccccc2)CCCCC1
InChIKey: WLXNXBJFLLQZLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: -Log (Ki) value for butyrylcholinesterase by inhibiting DFP
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 243.39, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C=CCNC1(c2ccccc2)CCCCC1
InChIKey: BLMUJVQXHXLMDT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: -Log (Ki) value for butyrylcholinesterase by inhibiting DFP
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 215.34, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV-visible spectrophotometric method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: HRSHKKZSYXXUHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCn1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3ccccc3nc21.[Cl-]
InChIKey: OEWOVUKXJDRRPE-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Scatchard analysis at concentration of the 3 uM :Apparent affinity constant (Kd) against tachykinin receptor 1
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 424.57, ALogP 5.24, HBA 4, HBD 0, PSA 37.83, QED 0.42
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3n2)cc(OC)c1
InChIKey: PHDFEMQQXCQWCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 327.35, ALogP 1.21, HBA 9, HBD 3, PSA 134.09, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: WXGMACVQSZVIDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 326.4, ALogP 0.81, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: FOOYRJIJNYBGIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 312.37, ALogP 1.13, HBA 4, HBD 2, PSA 106.33, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: LSESMKFQZCLEEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 388.28, ALogP 3.01, HBA 3, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1
InChIKey: CQMWNAHSFVPGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 319.39, ALogP 1.7, HBA 3, HBD 3, PSA 101.29, QED 0.78
Compound (SMILES): CCNC1(c2ccccc2)CCCCC1
InChIKey: IFYLVUHLOOCYBG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: -Log (Ki) value for butyrylcholinesterase by inhibiting DFP
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 203.33, ALogP 3.46, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): COc1cc2nc(-c3ccccc3)cc(O)c2cc1-c1cnco1
InChIKey: HHMIBIGHTIBSRR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against IMPDH II with respect to IMP and NAD
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.33, ALogP 4.27, HBA 5, HBD 1, PSA 68.38, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LYBWGROBJJXCJJ-VYIIXAMBSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Compound was evaluated for its inhibitory activity against the Caspase-6 enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1
InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N
Target: GTPase NRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01111
Assay: Binding affinity to NRAS (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 405.89, ALogP 3.31, HBA 5, HBD 0, PSA 65.16, QED 0.65
Compound (SMILES): CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: KKMWDWUZXFYKLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 368.44, ALogP 2.91, HBA 8, HBD 3, PSA 121.2, QED 0.58
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: LRGMTNWEQDFLBH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COCCc1ccc(OC(F)(F)[C@@H](O)CNC(C)C)cc1
InChIKey: UXOJFXXDDRFWJR-AWEZNQCLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Tested for beta-2-adrenergic blocking effect by measuring the ability to inhibit the relaxing effect of epinephrine on the isolated tracheal muscle of guinea pigs
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 303.35, ALogP 2.21, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3sccc3C)c2=O)c1F
InChIKey: UOSJSHOYCNDHMM-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of [Ca2+] influx in RBL cells expressing Gonadotropin-releasing hormone receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 543.61, ALogP 5.01, HBA 7, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2ccccc2)cc1
InChIKey: YCVAPBGCROQSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 305.36, ALogP 1.66, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(C)=O)c1O
InChIKey: ZOLCKIDHVSAZBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 436.96, ALogP 5.39, HBA 5, HBD 2, PSA 83.83, QED 0.28
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)coc12
InChIKey: KAPDPGZDHUCILF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity for murine PPAR gamma receptor in transcriptional activation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 495.04, ALogP 7.89, HBA 4, HBD 1, PSA 59.67, QED 0.17
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLUHGBAGRVFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC[C@@H](C)/C=C(\C)C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C(=O)N[C@H](CO)C[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21
InChIKey: KSIWZCYBCSQXTA-JPOQAJQISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory concentration against lysosomal neutral sphingomyelinase (N-Smase)
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 485.67, ALogP 4.2, HBA 5, HBD 3, PSA 99.16, QED 0.15
Compound (SMILES): COc1cc2[nH]c(-c3csc4ccccc34)c(C=O)c2cc1-c1cnco1
InChIKey: NSAYRHJLZNHLSQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of 5'-inosine monophosphate dehydrogenase type I (IMPDH I)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.42, ALogP 5.53, HBA 5, HBD 1, PSA 68.12, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PKOFBDHYTMYVGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 214.25, ALogP 0.29, HBA 3, HBD 2, PSA 89.26, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: AQHYGCRZCFWPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): O=C(O)Cc1cc2ccccc2nc1C(=O)O
InChIKey: IFXJDEHFADWURH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.21, ALogP 1.56, HBA 3, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: XCGMCYYUHKUQTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCCC(F)(F)C(F)(F)F)cc1
InChIKey: BVZUKTHZFLQPCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.33, ALogP 3.03, HBA 3, HBD 2, PSA 89.26, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: VGYAUYNBRQPION-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 276.32, ALogP 1.59, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1
InChIKey: RGUDXLHTEUZZSX-SFHVURJKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 322.41, ALogP 3.4, HBA 3, HBD 2, PSA 68.11, QED 0.71
Compound (SMILES): Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: BKFSYSKVGGJRTB-VWLOTQADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 4.87, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(C(=O)CC)c1O
InChIKey: MMUPKVYIRSGJIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.98, ALogP 5.78, HBA 5, HBD 2, PSA 83.83, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIKey: KYCGMLPXHVMDAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibitory activity against human Carbonic anhydrase XII (hCA XII)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 268.22, ALogP 0.83, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: WVXRAFOPTSTNLL-NKWVEPMBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 235.25, ALogP 0.08, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: HYDXHEWUVUJPKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 618.26, ALogP 5.28, HBA 3, HBD 2, PSA 89.26, QED 0.37
Compound (SMILES): O=C(O)C1Cc2ccccc2N1C(=O)CCS
InChIKey: QZOWSKIEYKMBES-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.8
Compound (SMILES): Cc1c(CNc2cccc3c2CCCC3)cnc2nc(N)nc(N)c12
InChIKey: SVTGPTKXKFCHJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.43, ALogP 2.99, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(C(F)(F)F)cc1N(C)Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: FUGFIYPWJLQXJO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.39, ALogP 3.16, HBA 7, HBD 2, PSA 103.18, QED 0.7
Compound (SMILES): CCOc1ccc(OCC)c(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: ZUXUBCJQFVWMFT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.47, ALogP 2.93, HBA 8, HBD 2, PSA 112.41, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: IVLVTNPOHDFFCJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum/longitudinal muscle with myenteric plexus assessed as inhibition of PL-017-induced GPI contraction height
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 336.48, ALogP 4.14, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cc(OC)cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RDQGYDXYMFVTRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc(CNc3cccc4ccccc34)ccc2n1
InChIKey: OIWLBXVOEQWTCG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 315.38, ALogP 3.56, HBA 5, HBD 3, PSA 89.85, QED 0.54
Compound (SMILES): COc1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: RONZFRBULXXYSS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.41, ALogP 2.15, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(OC)c1
InChIKey: BLXKKGXDOHABAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 340.39, ALogP 2.13, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VVHPZBGPXIXCQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 242.3, ALogP 0.93, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZQNHPPBUHNMQIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 242.3, ALogP 1.07, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: JYTLTYKPVLVMNT-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CN1CCC2=C(C1)C(c1ccccc1)c1ccccc12
InChIKey: ISFHAYSTHMVOJR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.37, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]-deltorphin II from delta opioid receptor
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): CCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YSXLMBQOWQEROH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.35, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): O=C(O)c1ccccc1Nc1ccccc1
InChIKey: ZWJINEZUASEZBH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.24, ALogP 3.13, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1
InChIKey: CKTSBUTUHBMZGZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 227.22, ALogP -1.53, HBA 7, HBD 3, PSA 110.6, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O
InChIKey: QDABCLMXECRBLW-ZHAMKKIJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 674.6, ALogP -0.48, HBA 9, HBD 9, PSA 295.06, QED 0.08
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: TZBRFAASYWFUGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.93, ALogP 6.64, HBA 5, HBD 1, PSA 72.56, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc(/C(CC)=N/O)c1O
InChIKey: JLVVAYSKHQLKES-NCELDCMTSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466, ALogP 5.77, HBA 6, HBD 3, PSA 99.35, QED 0.12
Compound (SMILES): COc1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: NOEXOHLZBNPZCS-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): COc1ccccc1COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: QFNKNYNBWSXTJK-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 428.49, ALogP 4.26, HBA 4, HBD 2, PSA 80.42, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cccc(Cl)c1)c1ccccc1
InChIKey: CMVKWSMUPSXKPB-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KGBTVIQRHXYTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YLGGQMUYDSKQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 256.33, ALogP 1.46, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C(O)C1CCc2cc(Cn3ccnc3)sc2C1
InChIKey: YKACCXBJPNSDFC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of platelet microsomal thromboxane A synthetase in humans
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 262.33, ALogP 2.18, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)coc12
InChIKey: BUVKCKNQUOBUGZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 447, ALogP 6.79, HBA 4, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1
InChIKey: KRBSZXUPPSXPAN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of platelet microsomal thromboxane A synthetase in humans
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 260.32, ALogP 2.41, HBA 4, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: ATYLCJOUAUSNKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 395.42, ALogP 0.08, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: FBPFZTCFMRRESA-KVTDHHQDSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 182.17, ALogP -3.59, HBA 6, HBD 6, PSA 121.38, QED 0.26
Compound (SMILES): CC(CS)C(=O)N(CC(=O)O)c1ccc2c(c1)CCC2
InChIKey: KABOPQLXAGVINK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 293.39, ALogP 2.16, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: YJJKIQVHZFHYRR-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(O)CCc1ccccc1CC1OCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: MWQOKLJIUWWZJC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro binding affinity was determined for platelet thromboxane receptor in presence of [3H]-SQ 29548
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 484.94, ALogP 3.97, HBA 6, HBD 2, PSA 110.89, QED 0.45
Compound (SMILES): CCSC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO
InChIKey: ZWPXGLDYWMZUND-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 286.35, ALogP 0.25, HBA 6, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br
InChIKey: URTDYVBTGQDEKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.33, ALogP 0.71, HBA 8, HBD 3, PSA 161.21, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: CRCNSYRHGVJFMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.87, ALogP 0.6, HBA 8, HBD 3, PSA 161.21, QED 0.65
Compound (SMILES): CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIKey: DBMJMQXJHONAFJ-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2O.O=C(O)/C=C\C(=O)O
InChIKey: NEEKVKZFYBQFGT-BTJKTKAUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.27, ALogP 2.19, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): COC(=O)CC(NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
InChIKey: DPHACENAZHGWHS-JRZJBTRGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for its inhibitory activity against the Caspase-1 enzyme
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.42, ALogP 1.52, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: TWVIRKATMIXZLX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)OCc1cc(C)cc(C)c1
InChIKey: JVGLPNAFXMQTND-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.47, ALogP 4.25, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1n[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KZVGKRDRRIBLKM-SFHVURJKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.37, ALogP 4.39, HBA 4, HBD 2, PSA 84.08, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: MDUAYQWGTRXARJ-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 466.46, ALogP 5.27, HBA 3, HBD 2, PSA 71.19, QED 0.36
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)cc3)ccc2n1
InChIKey: YKCKYHQDMIMFPM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 299.76, ALogP 3.06, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): O=C(O)CCc1ccccc1CC1COCOC1c1nc(C(=O)NCCc2ccc(Cl)cc2)co1
InChIKey: HCEWBDHVSXMPDT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro binding affinity was determined for platelet thromboxane receptor in presence of [3H]-SQ 29548
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.96, ALogP 4.22, HBA 6, HBD 2, PSA 110.89, QED 0.43
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1OC
InChIKey: KVVYXYFMGZBRSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 344.4, ALogP 1.89, HBA 9, HBD 2, PSA 122.06, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc4ccccc4c3)coc2n1
InChIKey: ATJWZZKMVSFLIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4ccccc34)coc2n1
InChIKey: WQSMNBXTJAZIED-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase from rat liver
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.34, ALogP 3.15, HBA 6, HBD 3, PSA 102.99, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O
InChIKey: WUILNKCFCLNXOK-CFBAGHHKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) incubated for 2 hrs in presence of staurosporine by fluorescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 358.55, ALogP 6.9, HBA 2, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 410.43, ALogP 2.92, HBA 7, HBD 1, PSA 100, QED 0.57
Compound (SMILES): Cn1cc(C(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)c2ccc3c(c2)OCO3)c2ccc(C(N)=O)cc21
InChIKey: UXILKFUTGKEPOU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.97, ALogP 3.3, HBA 7, HBD 2, PSA 129.72, QED 0.4
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: NBXFVGDELMEKSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): Cc1cc(Cl)ccc1NCc1ccc2nc(N)nc(N)c2c1
InChIKey: LUAPOUXUEGCVKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 313.79, ALogP 3.37, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(CC)noc12
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for human PPAR delta in SPA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 447.98, ALogP 6.18, HBA 5, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): Cc1c(CSc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: JULCQUSZPHPRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 331.83, ALogP 3.44, HBA 6, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc(Cl)c3)cnc2n1
InChIKey: XHWJTTUZCGFEJM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.79, ALogP 2.53, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1OC
InChIKey: XQDLKIMOHMTKTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: DTQNEFOKTXXQKV-HKUYNNGSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Antagonistic potency for NK-2 receptor was determined in vitro, using isolated rabbit pulmonary artery.
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 2, PSA 33.29, QED 0.89
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: YYBYCBOPPNOBID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): Nc1nc(N)c2nc(CCc3cccc4ccccc34)cnc2n1
InChIKey: ASMUCKGLVFZVRS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 103.6, QED 0.6
Compound (SMILES): COc1cc(NCc2cnc3nc(N)nc(N)c3c2C)cc(C(F)(F)F)c1
InChIKey: FLPMIYWQXAHVEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)coc2n1
InChIKey: VOFSSRGYMNQZKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against dihydrofolate reductase from pneumocystis carinii
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 322.39, ALogP 3.83, HBA 6, HBD 2, PSA 90.96, QED 0.56
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(Cl)c1
InChIKey: OVMWPVYEBVFZHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.68, ALogP 3.78, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: JODCQKTVDXZQEP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: MWVFUMVQSGZZEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 298.38, ALogP 2.18, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: XEXFECRCBWCTCV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.41, ALogP 2.8, HBA 7, HBD 2, PSA 99.94, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1Cl)c1ccccc1
InChIKey: LTSSKWVSNPFEDQ-QHCPKHFHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 432.91, ALogP 4.91, HBA 3, HBD 2, PSA 71.19, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: DAPDEQPNIOMAKI-IBGZPJMESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.3, ALogP 4.4, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1cc(C)cc(C)c1
InChIKey: WCYPZYJDSHNYJO-IBGZPJMESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to the NK2 receptor assayed by displacement of [125I]-Neurokinin A
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.41, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: XNEOAXKYJADVSI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 378.36, ALogP 3.14, HBA 7, HBD 3, PSA 111.97, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)C(=O)CC2)cc1
InChIKey: GAAWMIACGLOHRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc4ccccc4s3)C(=O)CC2)cc1
InChIKey: PIGKNGFMWTUPTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in the human whole blood assay.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.48, ALogP 4.58, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)N(Cc1ccc(-c2cc3ccccc3o2)s1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: YBULOUKTPCHXAL-DEOSSOPVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory constant against hepatitis C virus NS3 protease
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 550.46, ALogP 7.81, HBA 4, HBD 1, PSA 70.75, QED 0.21
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)O)cc21
InChIKey: GBDHMDQPXDYBRO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 548.62, ALogP 4.85, HBA 7, HBD 2, PSA 123.93, QED 0.32
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MNHWODGSAAWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Antimycobacterial activity against human dihydrofolate reductase (hDHFR)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)cnc2n1
InChIKey: ZJOATKLQTCGUSP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 284.35, ALogP 1.88, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: PTTIXOAZMYSSNZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7