lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CNc2cc(Br)ccc2Br)cnc2nc(N)nc(N)c12
InChIKey: XHHAAZJLZWLYLC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 438.13, ALogP 3.63, HBA 6, HBD 3, PSA 102.74, QED 0.58
Compound (SMILES): Cc1cc(NCc2cnc3nc(N)nc(N)c3c2C)c(Cl)cc1F
InChIKey: VOKQXXAXFQHEIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 346.8, ALogP 3.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cccc2c3c(cnc12)CCCN3c1ccccc1C
InChIKey: HMPCMIPTMCJNTL-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.39, ALogP 4.64, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): Cc1ccccc1-n1c(S)nc2cnc3ccccc3c21
InChIKey: ZBBOEODUROWEBS-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 291.38, ALogP 4.17, HBA 4, HBD 1, PSA 30.71, QED 0.53
Compound (SMILES): C[N+](C)(C)CCOc1cccnc1
InChIKey: WBRKKKJHXQZXEM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 181.26, ALogP 1.17, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: AEIVJDVIFTUREM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1c(CNc2cc(Cl)ccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KNPNVKAHVCXZAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c(CN)c1
InChIKey: DLEIXRRRDBCOKW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 563.53, ALogP 4.06, HBA 7, HBD 3, PSA 142.33, QED 0.29
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)Nc1cccc2ccc(O)cc12
InChIKey: DAGFPYLYQVHIAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 325.8, ALogP 4.77, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: OMMBSCFKJKBZMH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 346.21, ALogP 5.03, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: SHYBFEOFEFSCKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.2-6.9
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.46, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)c1ccc(Cl)cc1
InChIKey: IJSJNBZVJRZUGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Functional antagonistic activity against human vanilloid receptor subtype 1 in HEK293 cell membranes was determined as inhibition of agonist-induced increases in intracellular [Ca2+] levels
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 297.74, ALogP 4.45, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: ANZYUYPHYPCLHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 376.33, ALogP 4.77, HBA 3, HBD 3, PSA 70.59, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)c(F)c1)Nc1cccc2ccc(O)cc12
InChIKey: VKVZYBVXAPIOHR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 328.32, ALogP 4.15, HBA 2, HBD 3, PSA 61.36, QED 0.68
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YSNYWXWAQFVCJP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 576.65, ALogP 3.63, HBA 8, HBD 3, PSA 151.11, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)N=C(C)/C(=C(/O)OCCC#N)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CIMSZTVVTWKOJY-UUDCSCGESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 4.79 nM (pChEMBL 8.319999694824219)
Descriptors: MW 629.71, ALogP 4.84, HBA 10, HBD 2, PSA 167.39, QED 0.11
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)Oc1ccccc1
InChIKey: SFTAYEXZRWGVSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX binding to human vanilloid receptor subtype 1 expressed in HEK293 cell membranes (inactive)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNCc2ccccc2)c(F)c1
InChIKey: KPTSHMWHZORQOR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 622.64, ALogP 6.64, HBA 6, HBD 2, PSA 93.09, QED 0.18
Compound (SMILES): CC(C)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: QAKHPNPZAZECGG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 574.6, ALogP 5.85, HBA 6, HBD 2, PSA 93.09, QED 0.26
Compound (SMILES): Cc1c(CNC2CCCc3ccccc32)cnc2nc(N)nc(N)c12
InChIKey: GKDWTPXQNDNXFE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.43, ALogP 2.66, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: DYTVKALKIFCPRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 300.49, ALogP 5.13, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCNCCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: GQQBGFADIYRYLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 258.41, ALogP 4.01, HBA 1, HBD 2, PSA 27.82, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C(C)(C)C)cc12
InChIKey: HDRWZHXQBFCRDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 244.38, ALogP 3.57, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): COc1ccccc1N1CCc2c(C)nc3c(OC)cccc3c21
InChIKey: ZVCLXPNROWCWPR-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 320.39, ALogP 4.25, HBA 4, HBD 0, PSA 34.59, QED 0.72
Compound (SMILES): Cc1ccccc1N1CCc2c(C)nc3c(C)cccc3c21
InChIKey: NKSVVROSSLQQJO-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.39, ALogP 4.85, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCC(C)(C)C
InChIKey: FUMIMDKBFZWMIN-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.5, ALogP 5.29, HBA 3, HBD 1, PSA 42.35, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCN)c(F)c1
InChIKey: SMYLEWDHZPISRT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 546.55, ALogP 4.85, HBA 6, HBD 2, PSA 107.08, QED 0.32
Compound (SMILES): O=C(NCCCn1ccnc1)c1cccc(C(F)(F)F)c1
InChIKey: KMAJKZQFGGERQR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.28, ALogP 2.72, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CN)c(F)c1
InChIKey: LZFIHIOOLORBAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 532.52, ALogP 4.81, HBA 6, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): CC(C)C[C@@H](CC(=O)NC(CC(=O)O)C(=O)NCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: FQGNGRVQQHPGLK-FFJXNCCFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 649.79, ALogP 3.84, HBA 6, HBD 6, PSA 178.72, QED 0.14
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)Nc1cccc2ccc(O)cc12
InChIKey: OJGHSCDHTGTBNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 361.23, ALogP 5.17, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: FVDRRMNYXKAFMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.23, ALogP 5.17, HBA 2, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(O)cc1O
InChIKey: MACMAADVRVVHBD-VMPITWQZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by xanthine addition and measured every 30 secs for 5 mins by spectrophotometry
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: IKKTVWCKRXZHRN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 116.31, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: JSMYYNOYYAOCNX-LMDOGRNLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.45, ALogP 2.39, HBA 7, HBD 2, PSA 108.96, QED 0.58
Compound (SMILES): COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: XRPJJJVZPOUKHY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 5.41 nM (pChEMBL 8.270000457763672)
Descriptors: MW 619.72, ALogP 3.04, HBA 9, HBD 3, PSA 166.13, QED 0.13
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VRDGFJSTQSDKOA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 589.69, ALogP 3.42, HBA 8, HBD 3, PSA 156.9, QED 0.16
Compound (SMILES): O=C1[C@H](Cc2c[nH]c3ccccc23)CN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: RYSWOVLQLJFYGU-PLQXJYEYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding affinity towards CCK-A receptor in rat pancreas using [125I]Bolton-Hunter CCK-8 as radioligand; Value ranges from 3.3-5.4 uM
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.58, ALogP 5.75, HBA 2, HBD 2, PSA 51.89, QED 0.35
Compound (SMILES): NC1=NC(OCc2cncc(Br)c2)c2[nH]cnc2N1
InChIKey: PFYZTDBTAKFOTL-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.15, ALogP 1.52, HBA 6, HBD 3, PSA 101.21, QED 0.79
Compound (SMILES): COc1ccc(N2CCc3c(C)nc4ccccc4c32)c(C)c1
InChIKey: XCLKJESJXJTROX-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.39, ALogP 4.55, HBA 3, HBD 0, PSA 25.36, QED 0.69
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: GIBFSRBTDFHVKQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 463.52, ALogP 3.15, HBA 7, HBD 2, PSA 129.2, QED 0.45
Compound (SMILES): OCc1nccc(N2CCN(c3ccccc3)CC2)n1
InChIKey: ANFLGGSNQDHFCM-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.34, ALogP 1.3, HBA 5, HBD 1, PSA 52.49, QED 0.91
Compound (SMILES): OCc1nccc(N2CCN(c3noc4ccccc34)CC2)n1
InChIKey: UIMBPSRKOZHAIK-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 311.35, ALogP 1.44, HBA 7, HBD 1, PSA 78.52, QED 0.78
Compound (SMILES): NC1=NC(OCc2cnc3c(c2)OCO3)c2[nH]cnc2N1
InChIKey: WFASDJRBKRXSFE-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 288.27, ALogP 0.49, HBA 8, HBD 3, PSA 119.67, QED 0.75
Compound (SMILES): CC(C)=CCOc1cc(C(CO)Cc2cccc3ccccc23)ncc1C
InChIKey: ODXSJWZNLLXLAB-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.49, ALogP 5.21, HBA 3, HBD 1, PSA 42.35, QED 0.59
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(I)cc1
InChIKey: YULOHVRGXUAELV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 355.18, ALogP 2.31, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc3cnccc23)cnc2nc(N)nc(N)c12
InChIKey: XKJJYOOQKZJMEP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(NCc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SEGZUCCHONUCHO-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor was measured using [3H]DADLE
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.6, ALogP 4.1, HBA 6, HBD 3, PSA 77.85, QED 0.51
Compound (SMILES): Cc1cc(Br)cc(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: BEBZJYGZKONWOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.29, ALogP 3.49, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): NC1=NC(OCc2cccnc2)c2[nH]cnc2N1
InChIKey: SJOIWVDGYXOEFD-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(C3CCCCC3)cc12
InChIKey: RJUVCCRVXSXQIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 242.37, ALogP 3.72, HBA 1, HBD 2, PSA 41.81, QED 0.85
Compound (SMILES): NC1=NC(OCc2ccccn2)c2[nH]cnc2N1
InChIKey: AMOZOIRFKGXFJK-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Cn1cncc1COC1N=C(N)Nc2[nH]cnc21
InChIKey: WEMNGGUHCXDAGY-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 247.26, ALogP 0.1, HBA 7, HBD 3, PSA 106.14, QED 0.71
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1
InChIKey: YOOMCQRTUQTUJB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 1.38-1.65
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.39, ALogP 2.63, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C)c1
InChIKey: ZXLPWFKSNFNNOW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.32-2.23
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 274.36, ALogP 2.24, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1
InChIKey: IYWJZKJJGUCNHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.4-38.2
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 302.42, ALogP 3.07, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): NC1=NC(OCc2ccco2)c2[nH]cnc2N1
InChIKey: HLVHUCGYBMBUCR-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 233.23, ALogP 0.96, HBA 6, HBD 3, PSA 101.46, QED 0.73
Compound (SMILES): NC1=NC(OCc2ccc(Br)s2)c2[nH]cnc2N1
InChIKey: AUGDHVSPBLVISO-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.19, ALogP 2.19, HBA 6, HBD 3, PSA 88.32, QED 0.81
Compound (SMILES): OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1
InChIKey: ZXOSMHHZPYWUKP-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 327.41, ALogP 1.91, HBA 7, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): OCc1nccc(N2CCN(c3nc4ccccc4[nH]3)CC2)n1
InChIKey: VMOYTQMRXIMPBV-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 310.36, ALogP 1.17, HBA 6, HBD 2, PSA 81.17, QED 0.76
Compound (SMILES): Cc1cnc(C(CO)Cc2cccc3ccccc23)cc1OCC1CCCCC1
InChIKey: KICGTPYOEIQUNL-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: The compound was tested for its inhibitory activity against H+/K+ ATPase by using hog stomach membrane fractions (pH 6.4)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.54, ALogP 5.82, HBA 3, HBD 1, PSA 42.35, QED 0.55
Compound (SMILES): COc1cc(Cl)c(C)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: SLXUBQLLIYKHFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 358.83, ALogP 3.08, HBA 7, HBD 3, PSA 111.97, QED 0.66
Compound (SMILES): Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)ccc1=O
InChIKey: ZKGUEBCOPNSUPC-SRRKGKDSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 643.83, ALogP 2.17, HBA 8, HBD 4, PSA 127.14, QED 0.25
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)s1
InChIKey: XVHCXIJZLNLRAY-IKMZNOBISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 766.93, ALogP 4.95, HBA 9, HBD 4, PSA 122.96, QED 0.16
Compound (SMILES): Cc1c(CNc2ccc3ncccc3c2)cnc2nc(N)nc(N)c12
InChIKey: ZRQCALAJVPEFAT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): Cc1c(CNc2cnc3ccccc3c2)cnc2nc(N)nc(N)c12
InChIKey: KTNQWHPMRNQVMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 331.38, ALogP 2.66, HBA 7, HBD 3, PSA 115.63, QED 0.53
Compound (SMILES): NC[C@H]1O[C@@H](OC(CO)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: CSZXHEFWJRKHDV-ISCGUFRQSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of Escherichia coli Translocase (mraY)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.36, ALogP -5.06, HBA 12, HBD 7, PSA 209.72, QED 0.24
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc2c(c1)OCO2
InChIKey: XVIKFFNGSSURCJ-RTBURBONSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 459.54, ALogP 2.07, HBA 6, HBD 3, PSA 117.2, QED 0.54
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: ABNXKGFLZFSILK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.52, ALogP 1.73, HBA 5, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H]1CN(C(=O)CCC2CCNCC2)CCN1)c1cccnc1
InChIKey: HRDIZOQCGGRTPM-ZWKOTPCHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.51, ALogP 0.29, HBA 6, HBD 4, PSA 123.66, QED 0.48
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)/C=C/C2CCNCC2)C1)c1cccnc1
InChIKey: YCBAFTWBMGUKQE-YSKLNCTFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 414.51, ALogP 1.51, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: UWCVGPLTGZWHGS-ZORIOUSZSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): NC1=NC(OCc2cnco2)c2[nH]cnc2N1
InChIKey: RWZUNNQJTHSZPF-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 234.22, ALogP 0.35, HBA 7, HBD 3, PSA 114.35, QED 0.71
Compound (SMILES): NC1=NC(OCc2cccs2)c2[nH]cnc2N1
InChIKey: PWGUAQZKTKBEPM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 249.3, ALogP 1.43, HBA 6, HBD 3, PSA 88.32, QED 0.77
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3cnc4ccccc4n3)[C@@H](C)C2)n1
InChIKey: NTINFSTYXXIIBQ-UONOGXRCSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 350.43, ALogP 2.19, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): COCc1c(CNc2cc(OC)ccc2OC)cnc2nc(N)nc(N)c12
InChIKey: YRFRXUOIOLFVJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.41, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.57
Compound (SMILES): Cc1cc(Cl)ccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DJTOXGFEKNZCJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CCCC(F)(F)F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: JEVLPPLIQZOIOE-GWNZFDLXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 632.77, ALogP 3.61, HBA 6, HBD 4, PSA 105.14, QED 0.29
Compound (SMILES): COc1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: YMPMBNSALFUAEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CCCN)c(F)c1
InChIKey: ILARVNIFBRWOQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 560.57, ALogP 5.24, HBA 6, HBD 2, PSA 107.08, QED 0.29
Compound (SMILES): c1cncc(CN2CCCC2)c1
InChIKey: YFCWBKBNFCDPDF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 162.24, ALogP 1.68, HBA 2, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): N=CN1CCC(CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(=O)O)c3cccnc3)C2)CC1
InChIKey: ZCECQUACUYXKTJ-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 443.55, ALogP 2.05, HBA 5, HBD 3, PSA 126.69, QED 0.4
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCc1ccccc1
InChIKey: DLVNXVNKPOZNAC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 312.41, ALogP 3, HBA 3, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CNC(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: LUOMARBMGVOTCK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 326.44, ALogP 3.04, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccc(C(C)(C)NC(=O)OC(C)(C)C)c2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: PEKOIAREUJBBRC-PPMYUSPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 770.03, ALogP 5.23, HBA 8, HBD 5, PSA 143.47, QED 0.16
Compound (SMILES): CC1=CSC2C(CN3CCN(C[C@@H](O)C[C@@H](Cc4ccccc4)C(=O)NC4c5ccccc5C[C@H]4O)[C@H](C(=O)NC(C)(C)C)C3)N=CN12
InChIKey: QICFGILRSAZJGI-ZAZGKOSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 674.91, ALogP 2.92, HBA 9, HBD 4, PSA 120.74, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CC2(c3ccccc3)CC2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: IUEDHFWXEUQWPL-XZPPUPPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 652.88, ALogP 4, HBA 6, HBD 4, PSA 105.14, QED 0.24
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4ccncc4o3)[C@@H](C)C2)n1
InChIKey: VFACSSVZZSYUNQ-NWDGAFQWSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.39, ALogP 1.78, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): C#CCNC(C)Cc1ccccc1
InChIKey: UUFAJPMQSFXDFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.27-0.36
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 173.26, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Cc1cccc(C)c1N1CCc2c(C)nc3ccccc3c21
InChIKey: SQZPUIQPGWJIBO-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 288.39, ALogP 4.85, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: CLSYUIACSIHNDU-QWHCGFSZSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.42, ALogP 0.84, HBA 8, HBD 2, PSA 98.5, QED 0.84
Compound (SMILES): S=C(NCCc1cccs1)Nc1nccs1
InChIKey: XVFVIQYNYRBJSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.42, ALogP 2.73, HBA 4, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Cc1ccccc1N1CCc2c(C)nc3c(F)cccc3c21
InChIKey: WGIOXVXYRNFDJX-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 292.36, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): C=CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: VPTUKIJZQGRZHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 340.79, ALogP 2.3, HBA 6, HBD 1, PSA 91.39, QED 0.51
Compound (SMILES): Cc1c(CNc2c3ccccc3cc3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: JTNVPKPCMWNPBJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.45, ALogP 4.42, HBA 6, HBD 3, PSA 102.74, QED 0.4
Compound (SMILES): Cc1c(CNc2ccc3ccc4cccc5ccc2c3c45)cnc2nc(N)nc(N)c12
InChIKey: ZXPLJUACCJOOLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 404.48, ALogP 5.01, HBA 6, HBD 3, PSA 102.74, QED 0.36
Compound (SMILES): Cc1c(CNc2ccc(Cl)c3ccccc23)cnc2nc(N)nc(N)c12
InChIKey: YKOLXVQOKFSRQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 364.84, ALogP 3.92, HBA 6, HBD 3, PSA 102.74, QED 0.51
Compound (SMILES): Cc1cccc2c(O)nc(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: GDPZGQDEZJRADO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP-2 (unknown origin) using histone as substrate incubated for 1 hr by chemiluminescence assay
Measurement: IC50 = 3098 nM (pChEMBL 5.510000228881836)
Descriptors: MW 304.27, ALogP 4.33, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): O=C(C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1)OCCC1CCCCC1
InChIKey: MFGHNUHLUBBJOD-SXOMAYOGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 526.72, ALogP 4.16, HBA 6, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c(O)cccc12
InChIKey: ZZCRCAHSCCNAPB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.24, ALogP 3.73, HBA 4, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): COC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1
InChIKey: WYJONACSFWJWGN-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 430.55, ALogP 1.82, HBA 6, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC1CCCC1C(=O)NCc1ccccc1
InChIKey: AYZAKHUILHFNMJ-CDAZUYQWSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: In vitro inhibition of human Cyclophilin A/protein interaction.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 664.81, ALogP 0.7, HBA 7, HBD 6, PSA 194.49, QED 0.16
Compound (SMILES): CC(/N=C(\NC#N)Nc1ccc(OC(F)F)cc1)C(C)(C)C
InChIKey: RQQHULDBOPRDIF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat myocyte
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 310.35, ALogP 3.56, HBA 3, HBD 2, PSA 69.44, QED 0.39
Compound (SMILES): OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1
InChIKey: FNLZVSXPZILFKQ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.34, ALogP -0.42, HBA 8, HBD 2, PSA 98.5, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1
InChIKey: HMZUBWOMXXMECF-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 300.37, ALogP 0.7, HBA 7, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)s1
InChIKey: XVHCXIJZLNLRAY-XJVOICOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for the ability to inhibit cleavage of a substrate by the wild type HIV-1 protease
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 766.93, ALogP 4.95, HBA 9, HBD 4, PSA 122.96, QED 0.16
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N[C@@H](CNC(=O)c1ccc(CCc3ccc4c(n3)NCCC4)cc1)C(=O)O)C(=O)C2
InChIKey: UHBUZZJODALKHF-ROZHPIASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 582.72, ALogP 2.72, HBA 7, HBD 4, PSA 154.56, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)CCCCc1ccc2c(n1)NCCC2)c1cncnc1
InChIKey: YVWHUWDPZJFVCO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human alphaIIb-beta3 integrin in platelet aggregation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.27, HBA 6, HBD 3, PSA 117.1, QED 0.57
Compound (SMILES): CCC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIKey: LWBNUJKSEOJUJE-YJMJALOKSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 4.86, HBA 4, HBD 0, PSA 55.9, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIKey: KPUMXAQMXKZBRD-LIJUPOBVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 362.51, ALogP 4.47, HBA 4, HBD 0, PSA 55.9, QED 0.41
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(C)=O)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WFTUNFKSJYIJPQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 574.68, ALogP 4.13, HBA 8, HBD 2, PSA 130.88, QED 0.19
Compound (SMILES): CNC(c1ccccc1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: PLNQOLJVFFNRAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.44, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CCCN(C)C(=O)Oc1cccc(CCN)c1
InChIKey: PKCPZJFXQLSLLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 4.7-15.6
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 236.31, ALogP 2.03, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(CCc2ccccc2)c1
InChIKey: HIASMCVWLMTBEO-VPUSJEBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 520.67, ALogP 3.52, HBA 5, HBD 3, PSA 111.63, QED 0.42