lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: CQLNLMLQKSNCPW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: GJRMDYLDWDRDIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: CQBTYAKAEVDTHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 391.52, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: YTFBRHUULHGVDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.61, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: WOZSFGJKUOKIMV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(C#Cc2ccccc2)cc1
InChIKey: IZRFSGDNQRHHKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: UTCVZDGBUSLXBQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 430.38, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(C#Cc2ccccc2)c1
InChIKey: RFRIYEZLKPZDGU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 506.48, ALogP 5.73, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)c2cccc(C#Cc3ccccc3)c2)CC1
InChIKey: UBFCDXVLKFOOGL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.64, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.35
Compound (SMILES): C#Cc1ccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: VMOFYGZGNSIHPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): C#Cc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: BHVASJSYMURYLK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cell membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 444.41, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2[nH]c(=S)n(C3CCCC3)c2c1
InChIKey: RCZNQWQDJPJWMD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor expressed in L929 cells by HRE-tk luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.44, ALogP 4.69, HBA 4, HBD 1, PSA 49.44, QED 0.7
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.46, ALogP 4.22, HBA 3, HBD 1, PSA 46.26, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-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 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-RUCARUNLSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell membrane vesicles assessed as reduction in ATP or AMP-dependent [3H]-taurocholic acid uptake in to vesicles preincubated for 5 mins followed by ATP/AMP addition measured after 5 mins by scintillation counting method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O
InChIKey: IXAQOQZEOGMIQS-SSQFXEBMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in TNFalpha secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 352.47, ALogP 3.13, HBA 4, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCC(=O)c1ccc(F)c([C@@H]2C[C@@H]2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-OCCSQVGLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase K103N mutant at 25 degC
Measurement: Kd = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): NNC(=O)c1cn2ccc3ccccc3c2n1
InChIKey: WSNWYZBDIKCPIG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Escherichia coli methionine aminopeptidase in presence of 1 uM Cobalt
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 226.24, ALogP 1.09, HBA 4, HBD 2, PSA 72.42, QED 0.37
Compound (SMILES): O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIKey: KBDDCRNUQDKWIA-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of transthyretin fibril formation at pH 4.4
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 291.52, ALogP 3.02, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): N=C(N)NCCCC(NC(=O)OCc1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: IVGMDANEFALECQ-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 496.5, ALogP 4.85, HBA 6, HBD 4, PSA 135.76, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: CTDHLROQTKJDLK-UHFFFAOYSA-N
Target: Kallikrein-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5K2
Assay: Inhibition of human recombinant KLK4 expressed in Escherichia coli using Bachem I-1120 as substrate preincubated for 15 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.55, ALogP 6.14, HBA 6, HBD 4, PSA 135.76, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: MBZXDXZGPJKBRJ-WOYTXXSLSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 in human K562 cells assessed as increase in cell adhesion to fibronectin pre-incubated for 30 mins before fibronectin and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 646.66, ALogP -4.23, HBA 10, HBD 12, PSA 339.53, QED 0.03
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: MQQUIUGJIRPZPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 468.45, ALogP 4.57, HBA 6, HBD 4, PSA 135.76, QED 0.21
Compound (SMILES): CCOC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PIFJHAXQZFBLCQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 482.48, ALogP 4.96, HBA 6, HBD 4, PSA 135.76, QED 0.18
Compound (SMILES): CC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: XNOVFNOSXDKSSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 452.45, ALogP 4.35, HBA 5, HBD 4, PSA 126.53, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)Cc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: DPODTSKCKFJAHM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 564.6, ALogP 5.33, HBA 6, HBD 4, PSA 143.6, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: GCGJCPGMBVJZFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 600.64, ALogP 6.34, HBA 6, HBD 4, PSA 143.6, QED 0.08
Compound (SMILES): N=C(N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: WYCVSPRVSFUVMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.51, ALogP 6.25, HBA 6, HBD 3, PSA 123.73, QED 0.13
Compound (SMILES): N=C(N)c1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: PEPDBOTWGZBWKM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.53, ALogP 6.12, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CCC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIKey: MWBNFSUYTZMPST-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 543.56, ALogP 6.51, HBA 6, HBD 3, PSA 123.73, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NC(=O)OCc2ccccc2)cc1
InChIKey: DZZJIIDXFNEDSI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 658.65, ALogP 6.05, HBA 8, HBD 6, PSA 193.96, QED 0.06
Compound (SMILES): COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
InChIKey: VYDDQNBUEWMIFT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 582.55, ALogP 4.48, HBA 8, HBD 6, PSA 193.96, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(NC(=N)N)cc2)NS(C)(=O)=O)cc1
InChIKey: BCHBHKJDHVVTJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 602.61, ALogP 3.68, HBA 8, HBD 6, PSA 201.8, QED 0.1
Compound (SMILES): O=C1Nc2ccccc2CN1c1csc(-c2ccncc2)n1
InChIKey: BGNDQDYZQSRSAU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.76, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NO)C(=O)OC2
InChIKey: XUEGRBSFQYYISJ-RUDMXATFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1 expressed in Escherichia coli strain BL21(DE3) after 60 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 335.36, ALogP 2.15, HBA 6, HBD 3, PSA 105.09, QED 0.32
Compound (SMILES): O=C(NC(c1ccccc1)c1cc(Cl)c2cccnc2c1O)c1cccnc1
InChIKey: QDYVWPBPZWJQMG-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9970 nM (pChEMBL 5.000999927520752)
Descriptors: MW 389.84, ALogP 4.51, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C1Nc2cc(F)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: QHNBDDABNDUESC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.9, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C1OC(/C=C/c2ccc(Cl)cc2Cl)=N/C1=C\c1cccs1
InChIKey: CAPVTNLDQIEZNT-YFZWXOIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.23, ALogP 5.06, HBA 4, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): CCCCC1NC(C(=O)O)CS1
InChIKey: PLPKWDIJKMEYHO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.28, ALogP 1.29, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: GXILWBIQFGWJQN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.O=CO
InChIKey: RAGNKICHAZGMOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): O=C1Nc2cc(CN3CCOCC3)ccc2CN1c1csc(-c2ccncc2)n1
InChIKey: KCGZOQMFGRRYKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.5, ALogP 3.59, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCCN3CCCC3)cc2)C(=O)C1.O=CO
InChIKey: OXAGECQHLDNVCY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-methyl histamine induced longitudinal smooth muscle contraction
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 425.5, ALogP 3.18, HBA 4, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccn2c(Nc3ccc(F)cc3)c(-c3ccccn3)nc2c1
InChIKey: LVQKVQKIAUNNEF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1.O=CO
InChIKey: JHRLWHBYMHILPR-FSRHSHDFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1.O=CO
InChIKey: CXJWCTREHRSRNG-VEIFNGETSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1.O=CO
InChIKey: JQJNQYUMEBRJKC-GMUIIQOCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1.O=CO
InChIKey: VPAXWNMEGKLSOJ-GMUIIQOCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.52, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.6
Compound (SMILES): Cc1nc2c(C(=O)NCCC(C)C)cnn2c(O)c1Cc1ccccc1F
InChIKey: ZRXHJPHGYAJOIF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 3.25, HBA 5, HBD 2, PSA 79.52, QED 0.7
Compound (SMILES): N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.O=CO
InChIKey: IBEQZETWFPHMMF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 458.56, ALogP 3.44, HBA 5, HBD 0, PSA 76.88, QED 0.69
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1.O=CO
InChIKey: HTCLEEXSMMUUES-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.53, ALogP 3.85, HBA 4, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(C)O2
InChIKey: WPAPODFGOZXFLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.47, ALogP 2.41, HBA 7, HBD 2, PSA 116.59, QED 0.73
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2
InChIKey: GBXSOZDYCSBLQX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.47, ALogP 1.51, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C(F)(F)F)O2
InChIKey: XHILZVTVIKVPKW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.44, ALogP 2.05, HBA 7, HBD 3, PSA 136.46, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(CC)O2
InChIKey: RNPYGOUJOKJBQI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.5, ALogP 2.8, HBA 7, HBD 2, PSA 116.59, QED 0.69
Compound (SMILES): CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21
InChIKey: FTSUPYGMFAPCFZ-ZWNOBZJWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human dopamine D2 receptor expressed in CHOp cells
Measurement: Ki = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 219.33, ALogP 2, HBA 2, HBD 1, PSA 31.92, QED 0.82
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(CC)O2
InChIKey: QENBZBQERGRPHC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.52, ALogP 3.19, HBA 7, HBD 2, PSA 116.59, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2
InChIKey: ULSULMMOPVCYQW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 1.26, HBA 7, HBD 3, PSA 136.46, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(CC)(c1cc(F)cc(F)c1)O2
InChIKey: ICDYHYNUXPDZEQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 497.55, ALogP 4.22, HBA 7, HBD 2, PSA 116.59, QED 0.45
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1ccc(F)c(F)c1)O2
InChIKey: UGOGQLRJKMMHMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 483.52, ALogP 3.83, HBA 7, HBD 2, PSA 116.59, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cccc(C(F)(F)F)c1)O2
InChIKey: ONRGYKGRPVMXIR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 528.54, ALogP 3.67, HBA 7, HBD 3, PSA 136.46, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1ccc(Cl)cc1)O2
InChIKey: HOBWYNFQYPRIDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 494.98, ALogP 3.3, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(c1cc(F)ccc1F)O2
InChIKey: KJGSLJURFWWLOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 496.52, ALogP 2.93, HBA 7, HBD 3, PSA 136.46, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1ccccc1)O2
InChIKey: UQHQDWYHACOCCN-RUZDIDTESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 460.54, ALogP 2.65, HBA 7, HBD 3, PSA 136.46, QED 0.51
Compound (SMILES): O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKey: DEFVIWRASFVYLL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 380.35, ALogP -2.04, HBA 8, HBD 4, PSA 174.14, QED 0.2
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1cccn21
InChIKey: FDOURPSVRVOTSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-fused rat recombinant DYRK1A expressed in Escherichia coli using Woodtide as substrate and [gamma-33P] after 30 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 275.27, ALogP 2.46, HBA 3, HBD 2, PSA 66.37, QED 0.48
Compound (SMILES): Oc1c(Cl)cc(C(c2cc(Cl)c(O)c(Cl)c2)C(c2cc(Cl)c(O)c(Cl)c2)c2cc(Cl)c(O)c(Cl)c2)cc1Cl
InChIKey: PGVJRDOIJQMGEF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 674.02, ALogP 10.7, HBA 4, HBD 4, PSA 80.92, QED 0.17
Compound (SMILES): O=C1NC(=O)c2c1c1c3cc(O)ccc3[nH]c1c1cccn21
InChIKey: NYLUTJXGPIFQKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human Chk1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.27, ALogP 2.16, HBA 4, HBD 3, PSA 86.6, QED 0.43
Compound (SMILES): Cc1nc2ccc(Cl)cc2c(O)c1CN1CCCC1
InChIKey: STVDQGCZRYZCTO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 276.77, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.91
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
InChIKey: ULNISCUYEQNWHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.81, ALogP 5.4, HBA 4, HBD 2, PSA 58.04, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12
InChIKey: QTHCAAFKVUWAFI-DJKKODMXSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccnc2)c(OC)c1
InChIKey: YHFCLIMDBQXWFA-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 269.3, ALogP 2.99, HBA 4, HBD 0, PSA 48.42, QED 0.62
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: HXWOKTOKXJLLRZ-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 329.34, ALogP 2.94, HBA 5, HBD 1, PSA 102.2, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(Br)cc1
InChIKey: FQIIAMSIGINTCM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 363.24, ALogP 3.8, HBA 3, HBD 1, PSA 59.06, QED 0.77
Compound (SMILES): CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 419.53, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.45
Compound (SMILES): CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43253
Assay: Agonist activity at recombinant rat IP receptor expressed in CHO-K1 cells assessed as increase in intracellular cAMP level after 1 hr incubation by HTRF method
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.63, ALogP 3.9, HBA 7, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(Cl)c1O
InChIKey: AZOZNEYSBSEPFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.76, ALogP 3.15, HBA 3, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)c(O)c(Sc3nnc(C)[nH]3)c2)cc1
InChIKey: AFFLOKIJBAPXDH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 390.49, ALogP 3.39, HBA 6, HBD 3, PSA 107.97, QED 0.58
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GYOZYWVXFNDGLU-XLPZGREQSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of amethopterin-resistant Lactobacillus casei thymidylate synthetase-catalyzed 5-BrdUMP dehalogenation by absorbance analysis in absence of CH2-H4-folate
Measurement: Ki = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 322.21, ALogP -1.4, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): NNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DGKZTAGCCXJUAT-KQYNXXCUSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 282.26, ALogP -2.28, HBA 10, HBD 5, PSA 151.57, QED 0.31
Compound (SMILES): N=C(N)NCCCC(CS)C(=O)O
InChIKey: JOVIPJZDTSYNNW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of porcine pancreatic carboxypeptidase B
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 205.28, ALogP -0.12, HBA 3, HBD 5, PSA 99.2, QED 0.18
Compound (SMILES): CCCn1cnc(C[C@H](CCCN)C(=O)O)c1
InChIKey: OTDGPKRCQXSTPV-JTQLQIEISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human TAFIa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 239.32, ALogP 1.28, HBA 4, HBD 2, PSA 81.14, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: YICNJKARNVERTG-LNMMVMNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 642.8, ALogP 1.43, HBA 7, HBD 6, PSA 165.89, QED 0.15
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)NC1CCN(CCc2ccccc2)CC1
InChIKey: DSXQNAAVJJDPAE-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 756.9, ALogP 0.36, HBA 9, HBD 8, PSA 224.09, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: IBGXJQBCQGQXFQ-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 833, ALogP 2.28, HBA 9, HBD 7, PSA 215.3, QED 0.07
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: SCPWCPHTILIICX-WDBFUDDQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 817.99, ALogP 2.77, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: XEGINLDCVLRGAF-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 698.87, ALogP 2.66, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: DXHKHOXQSUXNEN-GFDXZYJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 846.04, ALogP 3.39, HBA 8, HBD 6, PSA 203.27, QED 0.09
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCC(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: LNTFQJPSSNUIAA-KUSJRIKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 784.91, ALogP 0.97, HBA 9, HBD 7, PSA 232.37, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RJEUERNNQHNSKG-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta-opioid receptor expressed in CHO cells after 90 mins by [35S]GTP-gamma-S assay
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 455.52, ALogP -0.9, HBA 6, HBD 6, PSA 176.64, QED 0.26
Compound (SMILES): CN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIKey: ARRLMRHYVRHARM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.26, ALogP 1.7, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]1
InChIKey: SOASNPRPIZLAMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.33, ALogP 2.63, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: TWQROZICHMTHNN-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Antagonist activity at human Dopamine D5 receptor in HEK293 cells assessed as change in SKF 38393-induced intracellular calcium response
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.52, ALogP 2.43, HBA 5, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AEKRAVIJSVJVBT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4R
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.96, ALogP 3.09, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BFNRVMJMTPNWFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.51, ALogP 3.45, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: QMIUZKMFRCDUKI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4R
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.54, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
InChIKey: QDTSODNKOSJEPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.5, ALogP 3.01, HBA 6, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LNEVPGGCVOGZMM-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Antagonist activity at human Dopamine D5 receptor in HEK293 cells assessed as change in SKF 38393-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]1
InChIKey: SKKVIBRHOFYYQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 307.3, ALogP 1.48, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1
InChIKey: FDKFHSDBIIBHOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.37, ALogP 2.19, HBA 4, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)Cc3ccccc32)CC1
InChIKey: VJMHUOSOEAGNQW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH 23390 from human Dopamine D5 receptor expressed in HEK293
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIKey: SEAGRPUHJMFFQR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Antagonist activity at human Dopamine D5 receptor in HEK293 cells assessed as change in SKF 38393-induced intracellular calcium response
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.24, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3ccccc3C2=O)CC1
InChIKey: DVYJEJMZLCRJNO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Antagonist activity at human Dopamine D5 receptor in HEK293 cells assessed as change in SKF 38393-induced intracellular calcium response
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 379.5, ALogP 3.25, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIKey: OTKZQGQMOQEMIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.34, ALogP 1.39, HBA 4, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: KFLZPAOGRMSGPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.29, ALogP 2.01, HBA 3, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): CCCN(C)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: FVEOEDXGPAIVKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 307.34, ALogP 2.79, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: UDOJHIAHSXZNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.33, ALogP 1.78, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: GBHJDYYVUAWLLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 2.5, HBA 4, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)CC1
InChIKey: WWRCDNYKZMOZEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.47, ALogP 3.28, HBA 5, HBD 1, PSA 61.46, QED 0.68
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O
InChIKey: ZSYYYYOMVLMTCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.43, ALogP 2.67, HBA 5, HBD 1, PSA 65.12, QED 0.73
Compound (SMILES): CCC(c1cc(=O)[nH]c(N(C)C)n1)c1c(F)cccc1F
InChIKey: BGKLIWYEOPOXND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y188L mutant
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.32, ALogP 2.66, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: AUVZNKJXGYXDKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.32, ALogP 2.57, HBA 3, HBD 1, PSA 48.99, QED 0.95